N. SUKUMAR

BOOK CHAPTERS

  1. 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)

  2. 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)

  3. 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)

  4. Curt M. Breneman and N. Sukumar, "New Developments in Molecular Modeling" in "Yearbook of Science & Technology" (McGraw-Hill, New York, 2004)

  5. 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

  6. 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)

RESEARCH PUBLICATIONS

  1. N. Sukumar, "The Chemist's Concept of Molecular Structure" Foundations of Chemistry, 11 (1), 7-20 (2009). DOI

  2. 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)

  3. Charles Bergeron, Theresa Hepburn, Matthew Sundling, Nagamani Sukumar, Bill Katt, Kristin P. Bennett, Curt Breneman, "Prediction of peptide bonding affinity: kernel methods for nonlinear modeling" Protein and Peptide Letters (in press)

  4. 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)

  5. Scott Oloff, Shuxing Zhang, Nagamani Sukumar, Curt Breneman and Alexander Tropsha, "Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)" J. Chem. Inf. Model. 46 (2), 844-851 (2006)

  6. 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)

  7. 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)

  8. 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)

  9. 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)

  10. 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)

  11. Cecilia B. Mazza, Kaushal Rege, Curt M. Breneman, N. Sukumar, Jonathan S. Dordick, Steven M. Cramer, "High-throughput screening and quantitative structure-efficacy relationship models of potential displacer molecules for ion-exchange systems" Biotechnology and Bioengineering 80(1), 60-72(2002)

  12. 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" Analytical Chemistry 73, 5457-5461 (2001)

  13. Chutian Shu, N. Sukumar and C. P. Ursenbach, "Adsorption of O2 on TiO2(110): A theoretical study" J. Chem. Phys. 110, 10539-10544 (1999)

  14. 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)

  15. 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)

  16. 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)

  17. N. Sukumar "Density Functional Theory of Born Couplings" Int. J. Quantum Chem. 56, 423-432 (1995)

  18. Thomas Neuheuser, N. Sukumar and S. D. Peyerimhoff, "Nonadiabatic Coupling of the 1A" and 2A" States of Ozone" Chem. Phys. 194, 45-64 (1995)

  19. N. Sukumar "Comment on `Electron Flow and Electronegativity Equalization in the process of bond formation'" J. Chem. Phys. 100, 5390 (1994)

  20. N. Sukumar "Density Functional Theory for Jahn-Teller Systems" Int. J. Quantum Chem. 52, 809-816 (1994)

  21. 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)

  22. 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)

  23. N. Sukumar and B. M. Deb, "Phase Associated with the Single-Particle Density of Many-Electron Systems" Intl. J. Quantum Chem. 40, 501-510 (1991)

  24. Jane S. Murray, Nagamani 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" Intl. J. Quantum Chem. 38, 611-629 (1990)

  25. Peter Politzer and Nagamani Sukumar, "An Examination of some Effects of OH Rotation in Phenol and p-Nitrophenol" J. Molec. Struct. (Theochem) 179, 439-449 (1988)

  26. Peter Politzer, Nagamani Sukumar, Keerthi Jayasuriya and Shoba Ranganathan, "Computational Evaluation and Comparison of some Nitramine Properties" J. Amer. Chem. Soc. 110, 3425-3430 (1988)

  27. Yongfeng Zhang, Nagamani 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)

  28. Nagamani 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)

  29. Nagamani Sukumar, "Born Couplings in H2+, H3 and H3" (Ph.D. Dissertation, State University of New York, Stony Brook, 1984)

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