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Prof. N. Sukumar

Adjunct Professor, Center for Computational Engineering & Networking (CEN), Amrita Vishwa Vidyapeetham, Coimbatore

Qualification: BSc, MS, Ph.D
n_sukumar@cb.amrita.edu
ORCID iD
Google Scholar Profile
Nature of Association: Regular

Bio Publications Positions Teaching Conferences Awards Invited Talks Reviewers Projects
Bio

Computational and cheminformatic methods for the discovery of molecules and materials with specific chemical and biological properties, development of novel molecular descriptors and robust property modelling methods for the prediction and interpretation of protein-ligand binding and protein similarity classification.

Currently active research programs include:

  1. Drug, Polymer and Nanomaterials Design through QSAR/QSPR modelling and machine learning.
  2. Protein and DNA Bioinformatics using structure-based methods and molecular descriptors.
  3. Chemical and Biological Networks: developing novel ways of looking at chemical space, using graph and network properties for the study and design of molecular libraries.
  4. Materials Design through Informatics: using machine learning and first-principles computations to discover complex quantitative relationships between structure and properties of materials.

Education

  • Ph.D. (1984)
    Specialization: Chemistry
    Thesis title: Born Couplings in H2+, H2 and H3
  • MS ( 1979)
    Specialization: Chemistry
    Thesis title: Light Scattering Studies of Membrane Lipids
  • BSc (1976)
    Discipline: Chemistry (Hons.) with Physics and Mathematics
Publications

Book

Year : 2023

Computational Drug Discovery – A Primer

Cite this Research Publication : N. Sukumar, Harishchander Anandaram and Pratiti Bhadra, "Computational Drug Discovery – A Primer" (Ion Cures Press, 2023). ISBN: 979-8850083663

Publisher : Ion Cures Press

Year : 2012

A Matter of Density: Exploring the Electron Density Concept in Chemical, Biological, and Materials Sciences

Cite this Research Publication : N. Sukumar, Editor “A Matter of Density: Exploring the Electron Density Concept in Chemical, Biological, and Materials Sciences” (John Wiley, Hoboken, NJ, 2012). ISBN: 978-0-470-76900-3

Journal Article

Year : 2023

Design and Synthesis of Novel Co-Initiators via Base Catalysed Sequential Conjugate Reaction: Application in Photoinduced Radical Polymerisation Reaction

Cite this Research Publication : Asrar Ahmad, Shakir Ali Siddiqui, Garvisha Mittal, N. Sukumar, Kshatresh Dutta Dubey, Ajoy Kapat, "Design and Synthesis of Novel Co-Initiators via Base Catalysed Sequential Conjugate Reaction: Application in Photoinduced Radical Polymerisation Reaction", Chem. - Eur. J. (in press). DOI: 10.1002/chem.202301844 IF: 5.02

Publisher : Chemistry: A European Journal

Year : 2022

Smallest Fullerene-like Structures of Boron with Cr, Mo, and W Encapsulation

Cite this Research Publication : Amol B. Rahane, Pinaki Saha, N. Sukumar, Vijay Kumar, Smallest Fullerene-like Structures of Boron with Cr, Mo, and W Encapsulation https://arxiv.org/abs/1907.12611

Year : 2022

Investigation of chemical space networks using random matrix theory

Cite this Research Publication : Manuja Kothiyal, Santosh Kumar, and N. Sukumar, “Investigation of chemical space networks using random matrix theory” Journal Math. Chemistry. 60, 891–914 (2022). DOI: 10.1007/s10910-022-01341-y

Year : 2020

Ontological status of time in chemistry

Cite this Research Publication : N. Sukumar, "Ontological Status of Time in Chemistry", Found. Chem. 22, 353–361 (2020) DOI: 10.1007/s10698-020-09370-8

Year : 2020

New insights into the molecular mechanisms of glutaminase C inhibitors in cancer cells using serial room temperature crystallography

Cite this Research Publication : Shawn K. Milano, Qingqiu Huang, Thuy-Tien T. Nguyen, Sekar Ramachandran, Aaron Finke, Irina Kriksunov, David Schuller, Marian Szebenyi, Elke Arenholz, Lee A. McDermott, N. Sukumar, Richard A. Cerione, William P. Katt, New insights into the molecular mechanisms of glutaminase C inhibitors in cancer cells using serial room temperature crystallography, J. Biol. Chem. 298(2), 101535 (2022) DOI: 10.1016/j.jbc.2021.101535 IF: 5.157

Year : 2017

The chemist’s concept of molecular structure

Cite this Research Publication :

Year : 2017

Electronic Origin of the Stability of Transition Metal Doped B14 Drum Shaped Boron Clusters and Their Assembly in to a Nanotube

Cite this Research Publication : Pinaki Saha, Amol B. Rahane, Vijay Kumar, and N. Sukumar, Electronic Origin of the Stability of Transition Metal Doped B14 Drum Shaped Boron Clusters and Their Assembly in to a Nanotube. J. Phys. Chem. C, 121(20), 10728–10742 (2017). DOI: 10.1021/acs.jpcc.6b10838 IF: 4.536

Year : 2017

Reciprocal carbonyl-carbonyl interactions in small molecules and proteins

Cite this Research Publication : Abdur Rahim, Pinaki Saha, Kunal Kumar, N. Sukumar, Bani Kanta Sarma, Reciprocal carbonyl–carbonyl interactions in small molecules and proteins, Nature Comm. 8, 78 (2017). DOI: 10.1038/s41467-017-00081-x IF: 12.124

Year : 2017

Exploring potent ligand for proteins: insights from knowledge-based scoring functions and molecular interaction energies

Cite this Research Publication : Suman Kumar Mandal, Pinaki Saha, Parthapratim Munshi, N. Sukumar, Exploring Potent Ligand for Proteins: Insights from Knowledge-based Scoring Functions and Molecular Interaction Energies, Struct. Chem. 28(5), 1537-1552 (2017). DOI: 10.1007/s11224-017-1007-y

Year : 2016

Analysis of the electron density features of small boron clusters and the effects of doping with C, P, Al, Si, and Zn: Magic B 7 P and B 8 Si clusters

Cite this Research Publication : Pinaki Saha, Amol B. Rahane, Vijay Kumar, N. Sukumar, Analysis of the electron density features of small boron ring clusters and the effects of doping, Physica Scripta 91, 053005 (2016). DOI: 10.1088/0031-8949/91/5/053005 IF: 1.126

Year : 2016

Investigation of similarity and diversity threshold networks generated from diversity-oriented and focused chemical libraries

Cite this Research Publication : Ganesh Prabhu, Sudeepto Bhattacharya, Michael P.Krein, N. Sukumar, Investigation of similarity and diversity threshold networks generated from diversity-oriented and focused chemical libraries, J. Math. Chem. 54(10), 1916-1941 (2016). DOI: 10.1007/s10910-016-0657-0 IF: 1.308

Year : 2016

Prediction of polymer properties using infinite chain descriptors (ICD) and machine learning: Toward optimized dielectric polymeric materials

Cite this Research Publication : Ke Wu, N. Sukumar, Nicholas A. Lanzillo, Chenchen Wang, Ramamurthy “Rampi” Ramprasad, Rui Ma, Aaron F. Baldwin, Greg Sotzing, Curt Breneman, Prediction of polymer properties using Infinite Chain Descriptors (ICD) and Machine Learning: Towards optimized dielectric polymeric materials, J. Polymer Sci. B: Polymer Phys. 54, 2082–2091 (2016). DOI: 10.1002/polb.24117 IF: 3.830

Year : 2014

Network Measures for Chemical Library Design

Cite this Research Publication : N. Sukumar, M. P. Krein, G. Prabhu, S. Bhattacharya, S. Sen, Network Measures for Chemical Library Design, Drug Development Research 75, 402–411 (2014) IF: 0.767

Year : 2013

The atom in a molecule as a mereological construct in chemistry

Cite this Research Publication : N. Sukumar, The atom in a molecule as a mereological construct in chemistry, Found. Chem. 15(3), 303-309 (2013) DOI: 10.1007/s10698-012-9171-z IF: 1.361

Year : 2013

New Group IV Chemical Motifs for Improved Dielectric Permittivity of Polyethylene

Cite this Research Publication : G. Pilania, C. Wang, K. Wu, N. Sukumar, C. M. Breneman, G. A. Sotzing, R. Ramprasad, “New Group IV Chemical Motifs for Improved Dielectric Permittivity of Polyethylene” J. Chem. Inf. Model. 53(4):879–886 (2013) DOI: 10.1021/ci400033h IF: 3.738

Year : 2012

MQSPR modeling in materials informatics: a way to shorten design cycles?

Cite this Research Publication : N. Sukumar, Michael Krein, Qiong Luo and Curt Breneman, “MQSPR modeling in materials informatics: a way to shorten design cycles?” J. Mater. Sci., 47(21), 7703-7715 (2012). DOI: 10.1007/s10853-012-6639-0 (2012). IF: 2.371

Year : 2012

Graphs and networks in chemical and biological informatics: past, present, and future

Cite this Research Publication : N. Sukumar and Michael P. Krein, “Graphs and networks in chemical and biological informatics: past, present, and future” Future Med. Chem. 4 (16) (2012) DOI: 10.4155/fmc.12.128 IF: 3.744

Year : 2011

Exploration of the topology of chemical spaces with network measures

Cite this Research Publication : Krein M. P., Sukumar N., Exploration of the Topology of Chemical Spaces with Network Measures. J. Phys. Chem. A, 115(45), 12905-12918 (2011). DOI: 10.1021/jp204022u IF: 2.693

Year : 2009

Computational Prediction of Antibody Binding Sites on Tetracycline Antibiotics: Electrostatic Potentials and Average Local Ionization Energies on Molecular Surfaces

Cite this Research Publication : Pankaj Kulshrestha, N. Sukumar, Jane S. Murray, Rossman F. Giese and Troy D. Wood, “Computational Prediction of Antibody Binding Sites on Tetracycline Antibiotics: Electrostatic Potentials and Average Local Ionization Energies on Molecular Surfaces” J. Phys. Chem. A, 113 (4), 756-766 (2009) DOI: 10.1021/jp8089165 IF: 2.693

Year : 2009

The chemist’s concept of molecular structure

Cite this Research Publication : N. Sukumar, “The Chemist’s Concept of Molecular Structure” Found. Chem., 11 (1), 7-20 (2009) DOI: 10.1007/s10698-008-9060-7 IF: 1.361

Year : 2008

Bioinformatics and cheminformatics: where do the twain meet?

Cite this Research Publication : N. Sukumar, Michael Krein and Curt M. Breneman, “Bio- and Chem-Informatics: Where do the twain meet?” Curr. Opinion Drug Disc. Devel. 11 (3) 311-319 (May 2008) IF: 4.507

Year : 2007

Data Fusion and Auto-fusion for Quantitative Structure-Activity Relationship (QSAR)

Cite this Research Publication : Changjian Huang, Mark J. Embrechts, N. Sukumar and Curt M. Breneman, “Data Fusion and Auto-fusion for Quantitative Structure-Activity Relationship (QSAR)” Lecture Notes in Computer Science, 4668/2007, p.628-637 (Springer, Berlin / Heidelberg, 2007) IF: 0.51

Year : 2006

Chemometric Analysis of Ligand Receptor Complementarity: Identifying ComplementaryLigands Based on Receptor Information (CoLiBRI)

Cite this Research Publication : Scott Oloff, Shuxing Zhang, N. Sukumar, Curt Breneman and Alexander Tropsha, “Chemometric Analysis of Ligand Receptor Complementarity: Identifying ComplementaryLigands Based on Receptor Information (CoLiBRI)” J. Chem. Inf. Model. 46 (2), 844 – 851 (2006) DOI: 10.1021/ci050065r IF: 3.738

Year : 2004

Three-dimensional quantitative structure–activity relationship analyses of piperidine-based CCR5 receptor antagonists

Cite this Research Publication : Minghu Song, Curt M. Breneman and N. Sukumar, “Three-Dimensional Quantitative Structure-Activity Relationship Analyses of Piperidine-based CCR5 Receptor Antagonists” Bioorg. Med. Chem. 12, 489-499 (2004) DOI: 10.1016/j.bmc.2003.10.019 IF: 2.793

Year : 2003

Nonadiabatic coupling of the 1A’ and 2A’ states of Ozone in the vicinity of their conical intersection and construction of Diabatic States

Cite this Research Publication : N. Sukumar and S. D. Peyerimhoff, “Nonadiabatic coupling of the 1A’ and 2A’ states of Ozone in the vicinity of their conical intersection and construction of Diabatic States” Mol. Phys. 95, 61-70 (1998) IF: 1.720

Year : 2003

Prediction of the effect of mobile-phase salt type on protein retention and selectivity in anion exchange systems

Cite this Research Publication : N. Tugcu, M.H. Song, C.M. Breneman, N. Sukumar, K.P. Bennett, and S.M. Cramer, “Prediction of the effect of mobile-phase salt type on protein retention and selectivity in anion exchange systems” Analytical Chemistry, 75, 3563-3572 (2003) DOI: 10.1021/ac0263519 IF: 5.636

Year : 2003

New developments in PEST shape/property hybrid descriptors

Cite this Research Publication : Curt M. Breneman, C. Matthew Sundling, N. Sukumar, Lingling Shen, William P. Katt and Mark J. Embrechts, “New developments in PEST shape/property hybrid descriptors” J. Computer-Aided Mol. Design, 17, 231–240, (2003) DOI: 10.1023/A:1025334310107 IF: 2.990

Year : 2003

Transferable Atom Equivalent Multi-Centered Multipole Expansion Method

Cite this Research Publication : Christopher E. Whitehead, Curt M. Breneman, N. Sukumar and M. D. Ryan, “Transferable Atom Equivalent Multi-Centered Multipole Expansion Method” J. Comp. Chem. 24, 512-529 (2003) DOI: 10.1002/jcc.10240 IF: 2.902

Year : 2002

Prediction of Protein Retention Times in Anion-exchange Chromatography Systems using Support Vector Regression

Cite this Research Publication : Minghu Song, Curt M. Breneman, Jinbo Bi, N. Sukumar, Kristin P. Bennett, Steven Cramer and Nihal Tugcu, “Prediction of Protein Retention Times in Anion-exchange Chromatography Systems using Support Vector Regression” J. Chem. Inf. Comput. Sci. 42, 1347-1357 (2002) DOI: 10.1021/ci025580t IF: 2.902

Year : 2001

Prediction of Protein Retention in Ion-Exchange Systems Using Molecular Descriptors Obtained from Crystal Structure

Cite this Research Publication : Cecilia B. Mazza, N. Sukumar, Curt M. Breneman and Steven Cramer, “Prediction of Protein Retention in Ion-Exchange Systems Using Molecular Descriptors Obtained from Crystal Structure” Anal. Chem., 73, 5457-5461 (2001) DOI:10.1021/ac010797s IF: 5.636

Year : 1999

Adsorption of NO on the TiO 2 (110) Surface: An Experimental and Theoretical Study

Cite this Research Publication : Chutian Shu, N. Sukumar and C. P. Ursenbach, “Adsorption of O2 on TiO2(110): A theoretical study” J. Chem. Phys. 110, 10539-10544 (1999) DOI: 10.1063/1.478985 IF: 2.952

Year : 1997

Temperature Dependence of Phonon-Assisted Luminescence Intensity in GdTb(MoO4)3 Evidence for change in Electron-Lattice Coupling near Tc

Cite this Research Publication : P. Raveendran, N. Sukumar and T. K. K. Srinivasan, “Temperature Dependence of Phonon-Assisted Luminescence Intensity in GdTb(MoO4)3 Evidence for change in Electron-Lattice Coupling near Tc”, Phys. Rev. B 55, 4978-4982 (1997) IF: 3.736

Year : 1996

“Atom” as a complex system: One- and two-dimensional cellular automata simulations

Cite this Research Publication : Harjinder Singh, N. Sukumar and B. M. Deb, “Atom as a Complex System: One- and Two-Dimensional Cellular Automata Simulations”, Int. J. Quantum Chem. 60, 21-28 (1996) IF: 1.432

Year : 1995

Density functional theory of born couplings: Consequences for electron flow in Jahn–Teller molecules and superconductors

Cite this Research Publication : N. Sukumar “Density Functional Theory of Born Couplings”, Int. J. Quantum Chem. 56, 423-432 (1995) IF: 1.432

Year : 1995

Nonadiabatic coupling of the 1 1A″ and 2 1A″ states of ozone

Cite this Research Publication : Thomas Neuheuser, N. Sukumar and S. D. Peyerimhoff, “Nonadiabatic Coupling of the 1A” and 2A” States of Ozone”, Chem. Phys. 194, 45-64 (1995) IF: 1.652

Year : 1993

Electron Flow and Electronegativity Equalization in the process of bond formation

Cite this Research Publication : N. Sukumar, Harjinder Singh and B. M. Deb, “Electron Charge and Current Densities, the Geometric Phase and Cellular Automata”, Z. Naturforschung 48a, 134-136 (1993) IF: 0.552

Year : 1992

A universal density criterion for correlating the radii and other properties of atoms and ions

Cite this Research Publication : B. M. Deb, Ranbir Singh and N. Sukumar, “A Universal Density Criterion for Correlating the Radii and other Properties of Atoms and Ions” J. Molec. Struct. (Theochem) 259, 121-139 (1992) IF: 1.545

Year : 1991

Phase associated with the single-particle density of many-electron systems

Cite this Research Publication : N. Sukumar and B. M. Deb, “Phase Associated with the Single-Particle Density of Many-Electron Systems” Int. J. Quantum Chem. 40, 501-510 (1991) IF: 1.432

Year : 1990

A Computational Analysis of the Electrostatic Potentials and Relative Bond Strengths of Hydrazine and some of its 1,1-Dimethyl Derivatives

Cite this Research Publication : Jane S. Murray, N. Sukumar, Shobha Ranganathan and Peter Politzer, “A Computational Analysis of the Electrostatic Potentials and Relative Bond Strengths of Hydrazine and some of its 1,1-Dimethyl Derivatives” Int. J. Quantum Chem. 38, 611-629 (1990) IF: 1.432

Year : 1988

Ab initio evaluation of the Born correction, Born couplings, and higher derivative matrix elements with Gaussian‐lobe orbitals

Cite this Research Publication : Yongfeng Zhang, N. Sukumar, Jerry L. Whitten and Richard N. Porter, “Ab initio Evaluation of the Born Correction, Born Couplings and Higher Derivative Matrix Elements with Gaussian Lobe Orbitals”, J. Chem. Phys. 88, 7662-7670 (1988) IF: 2.952

Year : 1988

Computational Evaluation and Comparison of some Nitramine Properties

Cite this Research Publication : Peter Politzer, N. Sukumar, Keerthi Jayasuriya and Shoba Ranganathan, “Computational Evaluation and Comparison of some Nitramine Properties” J. Amer. Chem. Soc. 110, 3425-3430 (1988) IF: 12.113

Year : 1988

An examination of some effects of OH rotation in phenol and p-nitrophenol

Cite this Research Publication : Peter Politzer and N. Sukumar, “An Examination of some Effects of OH Rotation in Phenol and p-Nitrophenol”, J. Molec. Struct. (Theochem) 179, 439-449 (1988) IF: 1.545

Year : 1986

Effect of aqueous solvation upon the electronic excitation spectrum of the glycine zwitterion: a theoretical CI study

Cite this Research Publication : N. Sukumar and Gerald A. Segal, “Effect of Aqueous Solvation upon the Electronic Excitation Spectrum of Glycine Zwitterion: A Theoretical CI Study” J. Amer. Chem. Soc. 108, 6880-6884 (1986) IF: 12.113

Conference Proceedings

Year : 2023

Machine learning techniques to leverage the power of first-principles computation for accelerated materials discovery

Cite this Research Publication : N. Sukumar, Machine learning techniques to leverage the power of first-principles computation for accelerated materials discovery, International school and conference on Evolution of Electronic Structure Theory and Experimental Realization (EESTER 2023) Chennai, India, January 4 – 12, 2023.

Year : 2021

Mereology of chemical space and chemical libraries

Cite this Research Publication : N. Sukumar, Mereology of chemical space and chemical libraries, International Society for the Philosophy of Chemistry 24th Symposium, Buenos Aires, Argentina, July 12, 2021

Year : 2019

Ontological Status of Time in Chemistry

Cite this Research Publication : N. Sukumar, Ontological Status of Time in Chemistry, 23rd Summer Symposium of the International Society for the Philosophy of Chemistry, July 15-17, 2019, Turin, Italy.

Year : 2018

What does electron density analysis tell us about bonding in transition metal-doped boron and carbon clusters?

Cite this Research Publication : N. Sukumar, Pinaki Saha, Amol B. Rahane, Rudra Agarwal and Vijay Kumar, What does electron density analysis tell us about bonding in transition metal-doped boron and carbon clusters? Sagamore XIX Conference on Quantum Crystallography, Halifax, Canada, July 11, 2018.

Year : 2015

Analysis of the electron density features of boron clusters and effects of doping

Cite this Research Publication : N. Sukumar, Pinaki Saha, Vijay Kumar, Amol B. Rahane, Analysis of the electron density features of boron clusters and effects of doping, SAGAMORE XVIII Conference on Charge, Spin and Momentum Densities, Santa Margherita di Pula, Sardinia, Italy, June 7-12, 2015

Year : 2015

Materials informatics modeling for the design of advanced materials

Cite this Research Publication : N. Sukumar, K. Wu, P. Saha, C. M. Breneman, G. Pilania, C. C. Wang, G. Sotzing, R. Ramprasad, B. L. Chittari and V. Kumar, Materials informatics modeling for the design of advanced materials, 9th International Conference on Computational Physics (ICCP9), Singapore, January 7 – 11, 2015

Year : 2015

Informatics modeling used to leverage first-principles computation for accelerated materials discovery

Cite this Research Publication : N. Sukumar, P. Saha, V. Kumar, A. Rahane, K. Wu, C. M. Breneman, Informatics modeling used to leverage first-principles computation for accelerated materials discovery, Korean Physical Society, April 22, 2015.

Year : 2014

Network Measures for Chemical Library Design and Materials Informatics

Cite this Research Publication : N. Sukumar, M. P. Krein, G. Prabhu, S. Bhattacharya, S. Sen, “Network Measures for Chemical Library Design and Materials Informatics” – XI Girona Seminar on Carbon, Metal, and Carbon-Metal Clusters: From Theory to Applications, Girona, Spain, June 30-July 3, 2014.

Year : 2013

Chemical Library Design using Graphical and Network measures

Cite this Research Publication : N. Sukumar, Michael Krein, Ganesh Prabhu, Sudeepto Bhattacharya, Subhabrata Sen, and V. K. Jayaraman, “Chemical Library Design using Graphical and Network measures” – International Humboldt Kolleg on Bench to bedside translational research: Potential benefits of interdisciplinary collaboration, Manipal, India, Nov.15-17, 2013.

Year : 2009

Towards a mereology of structured wholes in chemistry and the sciences

Cite this Research Publication : N. Sukumar, “Towards a mereology of structured wholes in chemistry and the sciences” N. Sukumar, “Molecular Similarity and Molecular Structure” 13th Summer Symposium of the International Society for the Philosophy of Chemistry, Philadelphia, PA, August 13th-15th 2009

Year : 2009

Chemical space network topology through atom typing

Cite this Research Publication : N. Sukumar, Mike Krein and Curt M. Breneman, “Chemical space network topology through atom typing” 238th Nat. Meet. Amer. Chem. Soc., Washington, DC, August 2009

Year : 2009

Mapping the Network Topology of Chemical Spaces

Cite this Research Publication : N. Sukumar and Mike Krein, “Mapping the Network Topology of Chemical Spaces” Central Regional Meeting of the American Chemical Society, Cleveland, May 2009

Year : 2009

Intelligent design of nanocomposites via informatics

Cite this Research Publication : L. C. Brinson, Linda S. Schadler, Curt M. Breneman, N. Sukumar, M. Kreim and R. Qiao, “Intelligent design of nanocomposites via informatics”, 237th Nat. Meet. Amer. Chem. Soc., Salt Lake City, March 2009

Year : 2008

How much computation is enough?

Cite this Research Publication : Curt M. Breneman, N. Sukumar, Mike Krein, Margaret McLellan, Jed Zaretzki, Sourav Das and Arshad Shirish Kokardekar, “How much computation is enough?”, 236th Nat. Meet. Amer. Chem. Soc., Philadelphia, August 2008

Year : 2008

Docking Studies of Dipeptides to Metabotropic Glutamate Receptors

Cite this Research Publication : Sunanda Sukumar, Benjamin Woo, N. Sukumar, Arshad S. Kokardekar, Judith Klein-Seetharaman and Kalyan C. Tirupula, “Docking Studies of Dipeptides to Metabotropic Glutamate Receptors”, 37th NE Reg. Meet. Amer. Chem. Soc., Burlington, VT, June 2008

Year : 2008

Cheminformatics developments at RECCR: New tools, collaborations and outreach

Cite this Research Publication : Curt M. Breneman and N. Sukumar, “Cheminformatics developments at RECCR: New tools, collaborations and outreach”, 235th Nat. Meet. Amer. Chem. Soc., New Orleans, April 2008

Year : 2008

Testing the limits of a QSAR model: How many cases are actually needed to develop a reliable predictive model?

Cite this Research Publication : C. Matthew Sundling, Curt M. Breneman, Mark J. Embrechts, Changjian Huang, Xiaohua Wu and N. Sukumar, “Testing the limits of a QSAR model: How many cases are actually needed to develop a reliable predictive model?”, 235th Nat. Meet. Amer. Chem. Soc., New Orleans, April 2008

Year : 2008

TAE augmented scoring functions: Application to enzymatic and nonenzymatic proteins

Cite this Research Publication : Sourav Das, Curt M. Breneman, N. Sukumar and M. Dominic Ryan, “TAE augmented scoring functions: Application to enzymatic and nonenzymatic proteins”, 235th Nat. Meet. Amer. Chem. Soc., New Orleans, April 2008

Year : 2007

TAE Augmented scoring functions: Two approaches, atom and surface based

Cite this Research Publication : M. Dominic Ryan, Theresa Hepburn, N. Sukumar, Sourav Das and Curt M. Breneman, “TAE Augmented scoring functions: Two approaches, atom and surface based”, 234th Nat. Meet. Amer. Chem. Soc., Boston, August 2007

Year : 2007

A reactivity and recognition component-based methodology for computational prediction of likely sites of CYP 450 3A4-mediated metabolism

Cite this Research Publication : Jed Zaretzki, Curt M. Breneman, Charles Bergeron, N. Sukumar and Mike Krein, “A reactivity and recognition component-based methodology for computational prediction of likely sites of CYP 450 3A4-mediated metabolism”, 234th Nat. Meet. Amer. Chem. Soc., Boston, August 2007

Year : 2007

Realizing Prospective QSAR through data fusion and modern descriptors

Cite this Research Publication : Curt M. Breneman, N Sukumar, Mark J. Embrechts, Kristin P. Bennett, C. Matthew Sundling, Mike Krein and Theresa Hepburn, “Realizing Prospective QSAR through data fusion and modern descriptors”, 234th Nat. Meet. Amer. Chem. Soc., Boston, August 2007

Year : 2007

Realizing Prospective QSAR through data fusion and modern descriptors

Cite this Research Publication : Curt M. Breneman, N Sukumar, Mark J. Embrechts, Kristin P. Bennett, C. Matthew Sundling, Mike Krein and Theresa Hepburn, “Realizing Prospective QSAR through data fusion and modern descriptors”, 234th Nat. Meet. Amer. Chem. Soc., Boston, August 2007

Year : 2007

Bio-and chem-Informatics: Where do the twain meet?

Cite this Research Publication : N. Sukumar, Curt M. Breneman, Kristin P. Bennett, Charles Bergeron, Theresa Hepburn, C. Matthew Sundling, Shekhar Garde, Rahul Godawat, Ishita Manjrekar, Margaret McLellan and Mike Krein, “Bio- and chem-Informatics: Where do the twain meet?”, 234th Nat. Meet. Amer. Chem. Soc., Boston, August 2007

Year : 2007

Molecular Similarity and Molecular Structure

Cite this Research Publication : N. Sukumar, “Molecular Similarity and Molecular Structure” 11th Summer Symposium of the International Society for the Philosophy of Chemistry, San Francisco, CA, August 5th-9th, 2007

Year : 2006

Identification of novel chemically selective displacers from commercial chemical databases using an SVM classification model and parallel batch screening experiments

Cite this Research Publication : Jia Liu, Min Li, N. Sukumar, Curt M. Breneman and Steven M. Cramer, “Identification of novel chemically selective displacers from commercial chemical databases using an SVM classification model and parallel batch screening experiments”, 232nd Nat. Meet. Amer. Chem. Soc., San Francisco, September 2006

Year : 2006

New tools for virtual high-throughput screening

Cite this Research Publication : N. Sukumar, Curt M. Breneman and C. Matthew Sundling, “New tools for virtual high-throughput screening”, 232nd Nat. Meet. Amer. Chem. Soc., San Francisco, September 2006

Year : 2006

Beyond PEST descriptors: Binding site and ligand shape/property fingerprints

Cite this Research Publication : Curt M. Breneman, Matthew C. Sundling, N. Sukumar, Kristin P. Bennett, Mark J. Embrechts and Steven Cramer, “Beyond PEST descriptors: Binding site and ligand shape/property fingerprints”, 231st Nat. Meet. Amer. Chem. Soc., Atlanta, March 2006

Year : 2006

Closing the Loop: From High-throughput Screening to Synthesis of Novel Protein Displacers

Cite this Research Publication : N. Sukumar, Curt M. Breneman, Steven M. Cramer, James A. Moore, Kristin P. Bennett, Mark J. Embrechts, Min Li, Jia Liu and Long Han, “Closing the Loop: From High-throughput Screening to Synthesis of Novel Protein Displacers”, 231st Nat. Meet. Amer. Chem. Soc., Atlanta, March 2006

Year : 2005

Intelligent Data Mining for Modeling and Prediction of Protein-Protein Protein-Surface and Protein-DNA Interactions

Cite this Research Publication : N. Sukumar, Curt M. Breneman, Steven M. Cramer, Kristin P. Bennett, Matthew Sundling, Qiong Luo and Dechuan Zhuang, “Intelligent Data Mining for Modeling and Prediction of Protein-Protein Protein-Surface and Protein-DNA Interactions”, Pacifichem 2005 – Int. Chem. Cong. Pacific Basin Soc., Honolulu, Hawaii, December 2005

Year : 2005

Phase and Gauge Transformations and Evolution of the Chemist’s Concept of Molecular Structure

Cite this Research Publication : N. Sukumar, “Phase and Gauge Transformations and Evolution of the Chemist’s Concept of Molecular Structure”, 9th Summer Symposium of the International Society for the Philosophy of Chemistry, Knoxville, TN, August 7th-11th, 2005

Year : 2005

Electron density derived descriptors in ADME/Tox screening

Cite this Research Publication : N. Sukumar, Curt M. Breneman and Mark J. Embrechts, “Electron density derived descriptors in ADME/Tox screening”, 229th Nat. Meet. Amer. Chem. Soc., San Diego, March 2005

Year : 2004

Development of protein moment descriptors and pH-dependent descriptors for prediction of protein affinity in hydrophobic interaction chromatography systems

Cite this Research Publication : Qiong Luo, Asif Ladiwala, Dechuan Zhuang, N Sukumar, Curt M Breneman Steve M. Cramer, “Development of protein moment descriptors and pH-dependent descriptors for prediction of protein affinity in hydrophobic interaction chromatography systems”, 228th Nat. Meet. Amer. Chem. Soc., Philadelphia, August 2004

Year : 2004

Dixel modeling of gene expression

Cite this Research Publication : N. Sukumar, Charles E. Lawrence, Curt M. Breneman, Kristin P. Bennett and Inna Vitol, “Dixel modeling of gene expression”, 227th Nat. Meet. Amer. Chem. Soc., Anaheim, March 2004

Year : 2003

Fuzzy bar code representations of DNA-protein interactions

Cite this Research Publication : N. Sukumar, Charles E. Lawrence, Curt M. Breneman, Kristin P. Bennett and Inna Vitol, “Fuzzy bar code representations of DNA-protein interactions”, 226th National Meeting American Chemical Society, New York, September 2003

Year : 2002

New developments in PEST shape/ property hybrid descriptors

Cite this Research Publication : N. Sukumar, Curt M. Breneman, C. Matthew Sundling, Lingling Shen, Minghu Song, Qiong Luo, Bo Jiang, Bill Katt and Hongmei Zhang, "New developments in PEST shape/property hybrid descriptors", 224th Nat. Meet. Amer. Chem. Soc., Boston, August 2002

Year : 2002

The use of RECON/PEST software and electron density-derived descriptors for virtual high throughput database screening and refinement

Cite this Research Publication : N. Sukumar, Curt M. Breneman, Dechuan Zhuang, William P Katt, Mark J Embrechts and Kristin Bennett, “The use of RECON/PEST software and electron density-derived descriptors for virtual high throughput database screening and refinement”, 223rd Nati. Meet. Amer. Chem. Soc., Orlando, April 2002

Year : 2001

Virtual high-throughput screening of large datasets using TAE/RECON descriptors

Cite this Research Publication : N. Sukumar, C. M. Breneman, and W. P. Katt, “Virtual high-throughput screening of large datasets using TAE/RECON descriptors”, 221st Nat. Meet. Amer. Chem. Soc., San Diego, April 2001.

Year : 2001

Virtual High-Throughput Screening of Molecular Properties using Transferable Atom Equivalent (TAE) Techniques

Cite this Research Publication : Curt M. Breneman, N. Sukumar, Steven Cramer, Minghu Song, Asif Ladiwala, Mark Embrechts and Kristin Bennett, “Virtual High-Throughput Screening of Molecular Properties using Transferable Atom Equivalent (TAE) Techniques”, AIChE. Nat. Meet., Reno, Nevada, Nov.2001

Year : 2001

GA-PLS, SVM and NN modeling of CACO-2 permeability using TAE descriptors

Cite this Research Publication : Minghu Song, Curt M. Breneman, Jinbo Bi, Muhsin Ozdemir, N. Sukumar, Mark J. Embrechts, and Kristin Bennett, “GA-PLS, SVM and NN modeling of CACO-2 permeability using TAE desctiptors”, COMP 222nd Nat. Meet. Amer. Chem. Soc., Chicago, August 2001

Year : 2001

Boosting support vector machines for VHTS, ADME and QSAR

Cite this Research Publication : C. M. Breneman, K. P. Bennett, M. J. Embrechts, J. Bi, A. Demiriz, L. Lockwood Jr., M. Momma., and N. Sukumar, “Boosting support vector machines for VHTS, ADME and QSAR”, 221st Nat. Meet. Amer. Chem. Soc., San Diego, April 2001

Year : 2000

GA approaches for successful QSAR modeling

Cite this Research Publication : M. Embrechts, C. Breneman, K. Bennett, N. Sukumar, "GA approaches for successful QSAR modeling", Pacifichem 2000 - fourth Int. Chem. Cong. Pacific Basin Soc., Honolulu, Hawaii, December 2000

Year : 2000

TAE/RECON method in large database mining, QSAR, and ADME: A progress report on the DDASSL project

Cite this Research Publication : N. Sukumar, C. Breneman, K. Bennett, M. Embrechts, M. Sundling and L. Lockwood, “TAE/RECON method in large database mining, QSAR, and ADME: A progress report on the DDASSL project”, Pacifichem 2000 – fourth Int. Chem. Cong. Pacific Basin Soc., Honolulu, Hawaii, December 2000

Year : 2000

Predicting biomolecular recognition phenomena using the TAE/RECON method

Cite this Research Publication : N. Sukumar, Curt M. Breneman, Cecilia B. Mazza and Steven Cramer, “Predicting biomolecular recognition phenomena using the TAE/RECON method”, 220th Nat. Meet. Amer. Chem. Soc., Washington, DC, Aug.2000

Year : 2000

Wavelet representations of molecular electronic properties: Applications in ADME, QSPR and QSAR

Cite this Research Publication : Curt M. Breneman, N. Sukumar, Kristin P. Bennett, Mark J. Embrechts, Matthew Sundling and Larry Lockwood, “Wavelet representations of molecular electronic properties: Applications in ADME, QSPR and QSAR”, 220th National Meeting of the American Chemical Society, Washington, DC, Aug.2000

Year : 1997

The Symmetry of Music and its Cognition in the Human Brain

Cite this Research Publication : T. V. Gopalkrishnan and N. Sukumar, “The Symmetry of Music and its Cognition in the Human Brain”, Conf. on Vedic Sciences, Chennai, India, 1997

Year : 1996

On the Radii of Atoms and Ions

Cite this Research Publication : N. Sukumar, “On the Radii of Atoms and Ions” 5th WATOC, Jerusalem, 1996

Year : 1994

Cellular Automata in Computational Quantum Chemistry

Cite this Research Publication : N. Sukumar, “Cellular Automata in Computational Quantum Chemistry”, First European Conf. Comput. Chem., Nancy, France, 1994

Year : 1992

Cellular Automaton Simulation of a Quasi-1-D Polymer

Cite this Research Publication : N. Sukumar and D. Magesh, “Cellular Automaton Simulation of a Quasi-1-D Polymer”, One-Day Symp. Math. Methods and Applications, Indian Institute of Technology, Madras, 1992

Year : 1992

Gauge Fields, Fibre Bundles and Diagrams for Radiationless Nonadiabatic Processes

Cite this Research Publication : N. Sukumar “Gauge Fields, Fibre Bundles and Diagrams for Radiationless Nonadiabatic Processes” Ind. Acad. Sci. Disc. Meet. Trends in Theor. Chem., Indian Institute of Technology, Madras, 1990, Proc. Ind. Acad. Sci. (Chem. Sci.) 1992

Year : 1991

A ‘Radiative’ Theory for Radiationless Nonadiabatic Phenomena

Cite this Research Publication : N. Sukumar “A ‘Radiative’ Theory for Radiationless Nonadiabatic Phenomena” University of Madras Seminar on Photochemistry, Laser Chemistry and Photobiology: Fundamentals and Applications, 1991

Year : 1987

Importance of Electrostatic Considerations in the Study of Intermolecular Interactions

Cite this Research Publication : N. Sukumar “Importance of Electrostatic Considerations in the Study of Intermolecular Interactions” Amer. Phys. Soc. Spring Meet., Crystal City, VA 1987, Bull. Amer. Phys. Soc. 32, 1085 (1987)

Year : 1986

Born Couplings in H3

Cite this Research Publication : N. Sukumar “Born Couplings in H3” Amer. Phys. Soc. March Meet., Las Vegas 1986, Bull. Amer. Phys. Soc. 31, 1083 (1986)

Year :

Materials informatics modeling for the design of advanced materials

Cite this Research Publication : N. Sukumar, K. Wu, P. Saha, C. M. Breneman, G. Pilania, C. C. Wang, G. Sotzing, R. Ramprasad, B. L. Chittari and V. Kumar, Materials informatics modeling for the design of advanced materials, 9th International Conference on Computational Physics (ICCP9), Singapore, January 7 – 11, 2015.

Year :

Testing the validity range of QSAR models using one-class support vector machines

Cite this Research Publication : Mark J. Embrechts, Curt M. Breneman, Changjian Huang and N. Sukumar, “Testing the validity range of QSAR models using one-class support vector machines”, 235th Nat. Meet. Amer. Chem. Soc., New Orleans, April 2008

Poster

Year : 2020

Study of real world chemical networks using random matrix theory and graph measures

Cite this Research Publication : Manuja Kothiyal, Santosh Kumar and N. Sukumar, Study of real world chemical networks using random matrix theory and graph measures, Delhi Dynamics Day-2020, 19th December 2020

Year : 2020

Networking Protein-Ligand Binding Sites

Cite this Research Publication : Sagar S. Bhayye, Udit Raj and N. Sukumar, Networking Protein-Ligand Binding Sites, International Conference on Drug Discovery 2020, BITS-Hyderabad, Feb.29 – Mar.2, 2020.

Year : 2019

Random matrix analysis of chemical space networks

Cite this Research Publication : Manuja Kothiyal, Santosh Kumar and N. Sukumar, Random matrix analysis of chemical space networks, National Conference on “New Frontiers in Chemistry — From Fundamentals to Applications-III” (NFCFA2019), BITS Pilani, Goa, Dec. 20-22, 2019.

Year : 2019

Chemical Space Network Analysis of Protein-Ligand Binding Sites

Cite this Research Publication : Sagar S. Bhayye, Udit Raj and N. Sukumar, Chemical Space Network Analysis of Protein-Ligand Binding Sites, 3rd National Post Doc symposium 2019, IISER Pune, Dec. 10-13, 2019.

Year : 2019

Application of Capsule Networks and Chemical Space Networks in Cheminformatics

Cite this Research Publication : N. Sukumar, R. Dutt, S. Bhayye, Application of Capsule Networks and Chemical Space Networks in Cheminformatics, 15th German Conference on Cheminformatics, Nov. 3-5, 2019, Mainz, Germany.

Year : 2019

Drug Activity Prediction using Capsule Networks and Dynamic Routing Algorithm

Cite this Research Publication : R. Dutt, N. Sukumar, Drug Activity Prediction using Capsule Networks and Dynamic Routing Algorithm, 15th German Conference on Cheminformatics, Nov. 3-5, 2019, Mainz, Germany.

Year : 2017

Descriptor Selection for QSAR Modelling using Network Measures

Cite this Research Publication : Ganesh Prabhu, Vivek Ananth R.P., Jayaraman Valadi, Michael P.Krein, N. Sukumar, "Descriptor Selection for QSAR Modelling using Network Measures", Int. Conf, Drug Design, April 7-9th, 2017.

Year : 2017

M@B14: A journey of a doped boron cluster from nanodrum to nanotube

Cite this Research Publication : Pinaki Saha, Amol B. Rahane, Vijay Kumar and N. Sukumar, M@B14: A journey of a doped boron cluster from nanodrum to nanotube, Symposium on “Emerging Materials” Shiv Nadar University, 12 August 2017

Year : 2017

Double ring tubular structures of boron clusters stabilized by metal atom doping: M@B14 (M = Cr, Fe, and Ni)

Cite this Research Publication : Pinaki Saha, Amol B. Rahane, Vijay Kumar, and N. Sukumar, Double ring tubular structures of boron clusters stabilized by metal atom doping: M@B14 (M = Cr, Fe, and Ni), 253rd Nat. Meet. Amer. Chem. Soc., San Francisco, CA, April 2-6, 2017.

Year : 2016

Double ring tubular structures of boron clusters stabilized by metal atom doping: MB14 (M = Cr, Fe, and Ni), Intl. Symp. on Clusters

Cite this Research Publication : Pinaki Saha, Amol B. Rahane, N. Sukumar, Vijay Kumar. Double ring tubular structures of boron clusters stabilized by metal atom doping: MB14 (M = Cr, Fe, and Ni), Intl. Symp. on Clusters, Cluster-Assemblies and Nanomaterials (ISCAN), Thiruvananthapuram, Kerala, March 9 – 12, 2016

Year : 2015

Quantifying the diversity of chemical libraries through network modeling

Cite this Research Publication : Ganesh Prabhu, Subhabrata Sen, Sudeepto Bhattacharya, Michael P.Krein, N. Sukumar, Quantifying the diversity of chemical libraries through network modeling, 250th Nat. Meet. Amer. Chem. Soc., Boston, MA, August 16–20, 2015.

Year : 2015

Disintegration of the small world property with increasing diversity of chemical libraries

Cite this Research Publication : N. Sukumar, Ganesh Prabhu, Sudeepto Bhattacharya, Michael P.Krein, Gordon Research Conference on Computer Aided Drug Design, Mt. Snow, West Dover, VT, USA, July 19-24, 2015

Year : 2013

Network Measures for Chemical Library Design

Cite this Research Publication : N. Sukumar, Ganesh Prabhu, Sudeepto Bhattacharya, Michael P. Krein, Subhabrata Sen, V. K. Jayaraman, Network Measures for Chemical Library Design, Gordon Research Conference on Computer Aided Drug Design, Mt. Snow, Vermont, USA, July 21 – 26, 2013.

Year : 2013

Electron density and bonding characteristics of structural isomers of (InN)32 nanoparticles

Cite this Research Publication : N. Sukumar, Vijay Kumar, Electron density and bonding characteristics of structural isomers of (InN)32 nanoparticles, Gordon Research Conference on Electron Distribution & Chemical Bonding, Les Diablerets, Switzerland, June 2-7, 2013.

Year : 2013

Modeling the Curing Characteristics of Monomers

Cite this Research Publication : Swapnil Shukla, Kalpesh Shelke, Shameek Ghosh, Bimlesh Lochab, N. Sukumar, V. K. Jayaraman, “Modeling the Curing Characteristics of Monomers” First National Conference on Mapping the “Materials Genome”, Shiv Nadar University, India, March 8-10, 2013

Year : 2013

Network measures in polymer space

Cite this Research Publication : Ganesh Prabhu, Sudeepto Bhattacharya, Michael Krein, N. Sukumar, “Network measures in polymer space” First National Conference on Mapping the “Materials Genome”, Shiv Nadar University, India, March 8-10, 2013

Year : 2012

Mapping Chemical and Biological Networks using Molecular Fragments and Fingerprints

Cite this Research Publication : N. Sukumar, Michael P. Krein, “Mapping Chemical and Biological Networks using Molecular Fragments and Fingerprints” CHI Structure-Based Drug Design conf., Cambridge, MA, June 2012

Year : 2001

Features of Conformation-Sensitive TAE Descriptors for Protein Modeling

Cite this Research Publication : Qiong Luo, N. Sukumar and Curt M. Breneman, “Features of Conformation-Sensitive TAE Descriptors for Protein Modeling”, Biotechnology in the Capital Region conference: Imaging and Bioengineering, Rensselaerville, New York, September 2001

Year : 2001

Displacer Efficiency Prediction by Electronic Shape/Property-Encode Descriptors

Cite this Research Publication : Minghu Song, Wei Deng, Matthew Sundling, N. Sukumar, Asif Ladiwala, Steven Cramer and Curt M. Breneman, “Displacer Efficiency Prediction by Electronic Shape/Property-Encode Descriptors”, Biotechnology in the Capital Region conference: Imaging and Bioengineering, Rensselaerville, New York, September 2001

Year : 2001

Recent Development of RECON/TAE Method for Prediction of Protein Retention in Ion-Exchange Systems

Cite this Research Publication : Minghu Song, N. Sukumar, Asif Ladiwala, Jinbo Bi, Larry Lockwood, Steven Cramer and Curt M. Breneman. “Recent Development of RECON/TAE Method for Prediction of Protein Retention in Ion-Exchange Systems”, Biotechnology in the Capital Region conference: Imaging and Bioengineering, Rensselaerville, New York, September 2001

Year : 1991

One-Dimensional Toy Models for the Electron Densities in Disordered Systems using Stochastic Cellular Automaton Rules

Cite this Research Publication : N. Sukumar, Harjinder Singh and B. M. Deb, “One-Dimensional Toy Models for the Electron Densities in Disordered Systems using Stochastic Cellular Automaton Rules”, Proc. Int. Conf. Disordered Materials (Structure and Properties) Ed. S.K. Srivastava, D. A. University, Indore, India, 1991

Year : 1987

Investigation of the Polarization of Molecules in an Inhomogeneous Electron Gas Model

Cite this Research Publication : N. Sukumar “Investigation of the Polarization of Molecules in an Inhomogeneous Electron Gas Model” 1987 Amer. Conf. Theor. Chem., Gull Lake, MN, J. Phys. Chem. (microfiche suppl. 1987)

Year : 1986

Breakdown of the Born-Oppenheimer approximation in a Jahn-Teller System: Calculation of the Born Coupling terms in H3

Cite this Research Publication : N. Sukumar and R. N. Porter “Breakdown of the Born-Oppenheimer approximation in a Jahn-Teller System: Calculation of the Born Coupling terms in H3” SW Theor. Chem. Conf., Rice University, Houston, 1986

Book Chapter

Year : 2014

Applications of Genetic Algorithms in QSAR/QSPR modeling

Cite this Research Publication : N. Sukumar, Ganesh Prabhu and Pinaki Saha, “Applications of Genetic Algorithms in QSAR/QSPR modeling”, in Applications of Metaheuristics in Process Engineering, Eds: Jayaraman Valadi, Patrick Siarry (Springer, 2014) pp.315-324.

Year : 2012

Molecular Descriptors for Biological Systems

Cite this Research Publication : N. Sukumar, Sourav Das, Michael Krein, Curt M. Breneman, Qiong Luo, Rahul Godawat, Shekhar Garde, Inna Vitol and Kristin P. Bennett, “Molecular Descriptors for Biological Systems” in “Computational Approaches in Cheminformatics and Bioinformatics” Rajarshi Guha and Andreas Bender, Eds. (John Wiley, Hoboken, NJ, 2012), pp.107-144.

Year : 2012

Predictive Cheminformatics in Drug Discovery: Statistical Modeling for Analysis of Micro-Array and Gene Expression Data

Cite this Research Publication : N. Sukumar, Michael P. Krein and Mark J. Embrechts, “Predictive Cheminformatics in Drug Discovery: Statistical Modeling for Analysis of Micro-Array and Gene Expression Data” in “Biocomputing and Drug Discovery” Richard S. Larson, Ed. (Humana Press, London, 2012).

Year : 2011

Current trends in Virtual High-Throughput Screening using structure- and ligand-based methods

Cite this Research Publication : N. Sukumar and Sourav Das, “Current trends in Virtual High-Throughput Screening using structure- and ligand-based methods” “Combinatorial Chemistry & High Throughput Screening” B. Kundu, Ed. (Bentham) 14, 872-888, 2011.

Year : 2007

QTAIM in Drug Discovery and Protein Modeling

Cite this Research Publication : N. Sukumar and Curt M. Breneman, “QTAIM in Drug Discovery and Protein Modeling” in “The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design” C.F. Matta & R.J. Boyd, Eds. (Wiley-VCH, 2007)

Year : 2006

Wavelets in Chemistry and Cheminformatics

Cite this Research Publication : C. Matthew Sundling, N. Sukumar, Hongmei Zhang, Curt M. Breneman and Mark J. Embrechts, “Wavelets in Chemistry and Cheminformatics” in Reviews in Computational Chemistry, Vol. 22, Kenny B. Lipkowitz, Thomas R. Cundari and Valerie J. Gillet (Eds), Wiley-VCH, Hoboken, pp. 295-329 (2006)

Year : 2005

Prediction of Protein Retention Times in Anion-exchange Chromatography Systems using Support Vector Regression

Cite this Research Publication : Curt M. Breneman, Minghu Song, Jinbo Bi, N. Sukumar, Kristin P. Bennett, Steven Cramer and Nihal Tugcu, “Prediction of Protein Retention Times in Anion-exchange Chromatography Systems using Support Vector Regression” in Chemometrics and Chemoinformatics, ACS Symp. Ser. 894, Barry K. Lavine (Ed.), American Chemical Society, pp. 111-125 (2005)

Year : 2004

New Developments in Molecular Modeling

Cite this Research Publication : Curt M. Breneman and N. Sukumar, “New Developments in Molecular Modeling” in “Yearbook of Science & Technology” (McGraw-Hill, New York, 2004)

Year : 2002

Descriptor Generation, Selection and Model Building in Quantitative Structure-Property Analysis

Cite this Research Publication : Curt M. Breneman, Kristin P. Bennett, Mark Embrechts, Steven Cramer, Minghu Song, Jinbo Bi and N. Sukumar, “Descriptor Generation, Selection and Model Building in Quantitative Structure-Property Analysis” in “Experimental Design for Combinatorial and High Throughput Materials Development” James N. Cawse, Ed. (John Wiley, New York, 2002), pp.203-238

Year : 1993

Cellular Automaton Simulation of Solitonic Structures in the Su-Schrieffer-Heeger Hamiltonian

Cite this Research Publication : N. Sukumar “Cellular Automaton Simulation of Solitonic Structures in the Su-Schrieffer-Heeger Hamiltonian” in “New Challenges in Comp. Quantum Chem.” R. Broer, P.J.C. Aerts and P.S. Bagus, Eds., Univ. Groningen, The Netherlands, pp. 270-277 (1993)

Positions
  • Current Positions (Title, Year)
    Adjunct Professor, Amrita Vishwa Vidyapeetham
  • Past Positions (Title, Year)
    1. Visiting Professor, Institute of Mathematical Sciences, Chennai, India, Sept.-Nov.2023
    2. Shiv Nadar University, Dadri, India, Jan.2012-May 2022 (Retired as Professor of Chemistry and Director, Center for Informatics)
    3. Rensselaer Polytechnic Institute, Troy, NY, 1999-2012 (Research Associate Professor 2006-2012)
    4. Institute of Mathematical Sciences, Chennai, India, 2009-2010
    5. Bioinformatics group, Wadsworth Center, Albany, NY, 2003
    6. Marquette University, Milwaukee, 1998
    7. University of Bonn, Bonn, Germany: Alexander von Humboldt Fellow 1993-95, 1997
    8. Indian Institute of Technology, Madras, India: Pool Officer 1992-93
    9. Panjab University, Chandigarh, India: Res. Assoc. 1988-90, Visiting Fellow 1990-91
    10. University of New Orleans, New Orleans: Research Associate 1985-87
    11. University of Southern California, Los Angeles: Research Associate 1984-85
Teaching
  • Courses taught (Name, Year, UG/PG)
    1. Molecular Reaction Dynamics (PG) 1991
    2. Research Methodologies (PG) 2012, 2013, 2014
    3. Advanced Molecular Spectroscopy (PG) 2013, 2014, 2015, 2017, 2018
    4. Informatics & Drug Discovery (PG) 2013, 2014, 2015, 2016, 2017, 2018, 2020, 2021, 2022
    5. Computational Chemistry (PG) 2014, 2015, 2016, 2017, 2018, 2019
    6. Quantitative Methods (PG) 2017, 2021
    7. Advanced Quantum Chemistry (PG) 2020, 2021
    8. General Chemistry lab (UG) 1979, 1980, 1981, 1982
    9. Molecular Structure & Spectroscopy lab (UG) 1982
    10. Physical Chemistry (UG) 1982
    11. General Chemistry (UG) 1982, 1983
    12. Drugs and Natural Remedies (UG) 2012, 2013
    13. Chemical Principles (UG) 2012, 2013, 2014, 2015
    14. Art & Science of Color (UG) 2013, 2014, 2015, 2017, 2019, 2020, 2022
    15. Scientific Epistemology & Consciousness (UG) 2013, 2016, 2020
    16. Chemical Equilibrium (UG) 2014, 2015, 2016, 2017, 2018, 2019
    17. Chemical Binding (UG) 2015, 2016, 2017, 2018, 2019, 2020, 2021
    18. Informatics & Machine Learning (UG) 2015, 2016, 208, 2019, 2020, 2021, 2022
    19. Molecules of Love, Lust & Passion (UG) 2017, 2018
    20. Chemical Applications of Group Theory (UG) 2018, 2019, 2021
    21. Chemistry of Interstellar Space (UG) 2021
  • Doctoral advisor (Thesis title, Year)
    1. Diversity Oriented Synthesis of a Molecular Library, Analysis of Molecular Diversity through Network/Graph Measures and Correlation with Biological Activity Profile(s) (Ganesh Prabhu, Ph.D. thesis, Department of Chemistry, Shiv Nadar University, 2012-2017) June 2017.
    2. Application of electron density-based analysis in the study of nanoclusters and biomolecular interactions (Pinaki Saha, Ph.D. thesis, Department of Chemistry, Shiv Nadar University, 2013-2018) January 2018.
Conferences

Conferences/Workshops/Webinars organized (Chairman/Convener)

1. Co-organizer, First National Conference on Mapping the “Materials Genome”, Shiv Nadar University, March 8-10, 2013.
2. Co-organizer, Workshop on Computational Nanoscience, Shiv Nadar University, March 30 – April 5, 2014.
3. Program advisory committee, One-day symposium on Emerging Trends in translational research in India, Shiv Nadar University, April 12, 2014.
4. Scientific Advisory Committee, International Conference on Green Initiatives in Science and Technology (GIST-2015), Manav Rachna College of Engineering, Faridabad, Jan. 15, 2015.
5. Interdisciplinary Conference on the Science and Applications of Networks, Shiv Nadar University, March 20–22, 2015.
6. Scientific Advisory Committee, RSC Workshop on Chemistry for Tomorrow’s World, New Delhi, December 2-3, 2015.
7. Member, International Scientific Advisory Board, International Union of Crystallography’s SAGAMORE XIX (2018) Conference on Quantum Crystallography, 8 – 13 July 2018, Halifax, Nova Scotia, Canada.

Awards

Awards/Honors/Recognition (Title, Awarding agency, Year)

1. Alexander von Humboldt Foundation Fellowship 1993-95, 1997
2. Young Scientist Scheme, Department of Science and Technology, Govt. of India, 1990
3. Distinction in M.Sc. program, Indian Institute of Technology, Kanpur, India 1979
4. Associate of the Photographic Society of America, 2016
5. Betty Barker Award, Schenectady Photographic Society, Schenectady, NY, 2005

Invited Talks

Invited Talks/Seminars/Workshops/Session Chairs (Title, Host, Year)

1. Hindustan Lever Research Centre, Bombay, India, 1987.
2. Second Winter School on Molecular Dynamics, Indian Institute of Technology, Kanpur, 1988.
3. IDL Nitro-Nobel Basic Research Institute, Bangalore, India, 1988.
4. Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore, 1988.
5. School of Physical Sciences, Jawaharlal Nehru University, Delhi, 1988.
6. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta, 1988.
7. Discussion Meeting on Electronic Structure, Indian Institute of Science, Bangalore, 1989.
8. Bergische University Gesamthochschule Wuppertal, Germany, 1991.
9. Institute for Theoretical Chemistry, University of Bonn, Germany, 1991.
10. Laboratory for chemical and mineralogical Crystallography, University of Bern, Switzerland, 1991.
11. Institute of Quantum Chemistry, Uppsala University, Sweden, 1991.
12. Indian Academy of Sciences Discussion Meeting on Trends in Theoretical Chemistry, Indian Institute of Technology, Kharagpur, 1993.
13. Workshop on Density Matrices, Sagamore XI Conference on Charge, Spin and Momentum Densities, Brest, France, 1994.
14. Institute of Quantum Chemistry, Uppsala University, Sweden, 1994.
15. Institute of Mathematical Sciences, Madras, 1995.
16. Academy Discussion Meeting on Frontiers in Structural Chemistry, Indian Institute of Technology, Madras, 1996.
17. Department of Physics, Marquette University, Milwaukee, 1998.
18. ICAGEN, Research Triangle Park, North Carolina, 2001.
19. Institute of Mathematical Sciences, Chennai, India, 2005.
20. Eastern New York Section, American Chemical Society, Albany, NY, 2008.
21. Department of Chemistry and Institute of Theoretical Sciences, Indian Institute of Technology, Kharagpur, India, Dec. 2009.
22. “Some mathematical problems from Cheminformatics” Institute of Mathematical Sciences, Chennai, India, Jan. 2010.
23. “The Elephant and the Flea: Cheminformatics (& Bioinformatics) with electron density derived descriptors” Indian Institute of Science Education and Research, Mohali, India, Feb. 2010.
24. “Cheminformatics and Bioinformatics: Electron Density to Network Topology” Indian Institute of Science, Bangalore, Jan. 7, 2011
25. Central Drug Research Institute Diamond Jubilee Lecture, Lucknow, India, Jan. 12, 2011.
26. “Predictive Cheminformatics, Bioinformatics and Virtual High Throughput Screening: Statistical Modeling for Analysis of Micro-Array and Gene Expression Data” National Training on Bioinformatics in multi-Omics Era: A Microbial Genomics Perspective, National Bureau of Agriculturally Important Microorganisms Maunath Bhanjan, UP, Feb. 28, 2012.
27. “Network thinking in Chemistry and Biology” – Keynote address – National Conference on Emergence of Interdisciplinary Sciences, Jodhpur, Aug. 25, 2012.
28. National Training on Bioinformatics: Computational Tools for Microbial Research, at National Bureau of Agriculturally Important Microorganisms, Maunath Bhanjan, UP, Nov.19-30, 2013.
29. “Chemical properties derived from the electron density and its critical points”, Workshop on Computational Nanoscience, Shiv Nadar University, March 30 –April 5, 2014.
30. “Cheminformatics and Statistical Modeling in Materials and Life Sciences”, Workshop on electronic structure, atomistic and statistical modeling in Chemistry, Materials and Life Sciences, University of Delhi, October 8-10, 2014.
31. “Materials design through ab initio computations and statistical modeling”, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, South Korea, April 22, 2015.
32. “Exploration of Chemical Networks and their Applications in Drug Design” One Day Symposium on Network Biology, IIT Delhi, October 28, 2017.
33. “Chemical Space Networks, their Characterization and Applications in Drug Design” Institute of Mathematical Sciences, Chennai, India, December 27, 2017.
34. “Insights from Electron Density Analysis into Bonding in Small Boron and Carbon Clusters” Indian Institute for Science, Education and Research, Bhopal, India, October 27, 2018.
35. National Seminar on Frontiers in Chemical Sciences -2018, Kozhikode, February 26-28, 2018
36. “Electron Density Analysis of Transition Metal Encapsulated Boron and Carbon Clusters” Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore, January 13, 2023.
37. “Cheminformatics and Materials Informatics: Opportunities and Challenges” International Summer School on Materials Informatics & Bio-Photonics for Medical and Energy Research (InSUMMER-2023), June 6, 2023.

Reviewers

Reviewers (National/International Journals; Conferences)

1. Biochemistry
2. Computational and Structural Biotechnology Journal
3. Combinatorial Chemistry & High Throughput Screening
4. Computational and Structural Biotechnology Journal
5. Computational and Theoretical Chemistry
6. Current Computer-Aided Drug Design
7. Current Medicinal Chemistry
8. Foundations of Chemistry
9. Frontiers in Pharmacology
10. Future Medicinal Chemistry
11. Gene Regulation and Systems Biology
12. IEEE Transactions on Nanotechnology
13. Journal of Chemical Information and Modeling
14. Journal of Chemical Physics
15. Journal of Chemical Sciences
16. Journal of Materials Science
17. Journal of Medicinal Chemistry
18. Journal of Molecular Structure: THEOCHEM
19. Journal of Receptor, Ligand and Channel Research
20. Journal of the Royal Society Interface Medicinal Chemistry
21. Mini-Reviews in Medicinal Chemistry
22. Molecular Informatics
23. Molecules
24. New Journal of Chemistry
25. Physics Letters A
26. Polymer Engineering and Science

Reviewed Research proposals for:

27. Science & Engineering Research Board
28. Wellcome Trust/ DBT India Alliance
29. Doctoral Fellowship Programme for Austrian Academy of Sciences
Doctor of Philosophy thesis for:
30. University of Western Australia
31. Indian Institute for Science Education and Research, Bhopal

Projects

Sponsored Projects

Year: Sept.2018-March 2022
Funding agency: DST-SERB
Duration: 36 months
Amount: Rs. 45,16,490
Status: Completed

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