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N. Sukumar
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)
N. Sukumar & 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, Editors (Wiley-VCH, 2007), 471-498.
C. Bergeron, T. Hepburn, M. Sundling, N. Sukumar, W. P. Katt, K. P. Bennett, C. M. Breneman, Prediction of peptide bonding affinity: Kernel methods for nonlinear modeling, Protein Peptide Lett, in press, 2008.
C. Matthew Sundling; N. Sukumar; Hongmei Zhang; Mark J. Embrechts; Curt
M. Breneman, "Wavelets in chemistry and cheminformatics."
Rev. Comput. Chem. (2006), 22 295-329. CODEN: RCCHEY
ISSN:1069-3599. AN 2006:161999
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)
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)
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)
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)
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)
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)
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)
Chutian Shu, N. Sukumar and C. P. Ursenbach, "Adsorption of O2 on TiO2(110): A theoretical study" J. Chem. Phys. 110, 10539-10544 (1999)
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)
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)
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)
N. Sukumar "Density Functional Theory of Born Couplings", Int. J. Quantum Chem. 56, 423-432 (1995)
Thomas Neuheuser, N. Sukumar and S. D. Peyerimhoff, "Nonadiabatic Coupling of the 1A and 2A States of Ozone", Chem. Phys. 194, 45-64 (1995)
Presentations
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