RECCR Rensselaer Exploratory Center for Cheminformatics Research
Rensselaer Exploratory Center for Cheminformatics Research (RECCR)

Publications

News Members Projects Publications Software Data MLI ECCRS

N. Sukumar

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, in press, 2012).

N. Sukumar, Michael Krein, Qiong Luo and Curt Breneman, "MQSPR modeling in materials informatics: a way to shorten design cycles?" J. Mater. Sci., DOI: 10.1007/s10853-012-6639-0 (2012).

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

N. Sukumar and Michael P. Krein: "Exploration of the Topology of Chemical Spaces with Network Measures" J. Phys. Chem. A, 115 (45), 12905-12918, 2011. DOI: 10.1021/jp204022u

N. Sukumar and Sourav Das, "Current Trends in Virtual High Throughput Screening Using Ligand-Based and Structure-Based Methods" in "Combinatorial Chemistry & High Throughput Screening" B. Kundu, Ed. (Bentham), 14, 872-888, 2011.

N. Sukumar, "The Chemist's Concept of Molecular Structure" Foundations of Chemistry, 11 (1), 7-20 (2009). DOI: 10.1007/s10698-008-9060-7

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 (2008). PMID: 18428084

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. DOI: 10.1002/9783527610709.ch18

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

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"

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

Rensselaer Polytechnic Institute RECCR Home Page || Member Area || Wiki

Copyright ©2005 Rensselaer Polytechnic Institute
All rights reserved worldwide.