Research Associate Professor, Department of Chemistry and Chemical Biology
Rensselaer Polytechnic Institute

Education:
Ph.D. Chemistry, State University of New York at Stony Brook, 1984
M.Sc. Chemistry, Indian Institute of Technology, Kanpur, India, 1979
B.Sc. (Hons.Chemistry), St.Xavier’s College, Calcutta, India, 1976

Career Highlights:
Sukumar has authored or co-authored over 30 peer-reviewed papers, including six book chapters and been recognized by the Alexander von Humboldt Foundation Fellowship (1993-1995, 1997) and the Young Scientist Scheme award (1990) of the Department of Science and Technology, Government of India.

Sukumar has held visiting research and/or faculty appointments at Wadsworth Center; the University Of Bonn, Germany; Panjab University, Chandigarh and Indian Institute of Technology, Madras; and given invited lectures in India, the United States, Germany, France and Sweden.

Sukumar is also an accomplished, well-exhibited and published fine art photographer. Memberships include Americal Chemical Society, American Physical Society, American Association for the Advancement of Science, Alexander von Humboldt Association of America and Photographic Society of America. He has served as President (2003-2004), Slide Group Chair (2001-2003) and Fine Arts Group Chair (2004-2007) of the Schenectady Photographic Society, as Secretary of Pallavi of the Capital District and as Outings Leader for the Hudson-Mohawk Chapter of the Sierra Club.

Research Areas:
Our research uses computational and cheminformatic methods for the discovery of molecules with specific chemical and biological properties. With the Curt Breneman group, we co-authored the RECON, PROTEIN RECON, PEST and DIXEL program packages for generating accurate molecular electron densities, representations and molecular QSAR and QSPR descriptors from melded assemblies of atomic fragments, enabling macromolecules and large databases to be rapidly scanned for desirable combinations of chemical properties. These programs are implementations of the Transferable Atom Equivalent molecular modeling technique, which have been widely distributed electronically and licensed to external users through Rensselaer’s Office of Technology Commercialization.

I collaborate with several research groups within the Rensselaer Exploratory Center for Cheminformatics Research (RECCR) on the development of novel molecular descriptors and robust property modeling methods for the prediction and interpretation of protein binding to ion-exchange systems, problems of ligand docking and scoring, protein similarity classification, prediction of protein kinetic stability and of selective small molecule displacers of proteins from chromatographic resins.

Other research interests include nonadiabatic couplings and their formulation in current density functional theory and manifestations of the geometric phase.

Selected Publications:
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)

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)

Curt M. Breneman and N. Sukumar, “New Developments in Molecular Modeling” in ”Yearbook of Science & Technology“ (McGraw-Hill, New York, 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. Comp.-aided Molec. 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. 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)

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)

N. Sukumar “Cellular Automaton Simulation of Solitonic Structures in the Su-Schrieffer-Heeger Hamiltonian” in “New Challenges in Computational Quantum Chemistry”, R.Broer, P.J.C.Aerts & P.S.Bagus, Eds., (Univ.Groningen, The Netherlands, 1993), pp. 270-277

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)

Contact Information:
N. Sukumar
(518) 276-4235
nagams@rpi.edu

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