RECCR Rensselaer Exploratory Center for Cheminformatics Research

Department of Chemistry and Chemical Biology
Rensselaer Exploratory Center for Cheminformatics Research
and Center for Biotechnology and Interdisciplinary Studies
Rensselaer Polytechnic Institute
Troy, NY 12180

Research Interests :

Quantum Chemistry and Density Functional Theory
Drug Design, Cheminformatics and BioInformatics
Geometric Phase and Nonadiabatic Couplings

My research uses computational and cheminformatic methods for the discovery of molecules with specific chemical and biological properties, and the development of cheminformatics software. Highlights of the group are the RECON, PROTEIN RECON, PEST and DIXEL program packages for generating accurate molecular properties and descriptors for QSAR and QSPR, and the ROMS and YAMS statistical modeling methods. Together these tools have enabled macromolecules and large databases to be rapidly scanned for desirable combinations of chemical, physiological and materials properties, and enabled prediction and interpretation of protein-ligand binding and protein similarity classification.

Current directions include the design of modulators of glutamatergic signal transduction, understanding the chemistry of photosystem II, mapping the network topology of chemical spaces, and development of algorithms for de novo proteomic analysis. Other research interests include computation of nonadiabatic couplings, density functional theory and manifestations of the geometric phase.

Full List of Publications

Previous appointments include Research Associate Professorship at Rensselaer Polytechnic Institute (2004-2009), Alexander von Humboldt Fellowship at the University of Bonn, Germany (1993-1995, 1997), visiting faculty appointments at the Institute of Mathematical Sciences, Chennai, India (2009-2010) and Panjab University, Chandigarh, India (1989-1991), visicting scientist appointments at the Wadsworth Institute, Albany, NY (2003) and in the CSIR pool at the Indian Institute of Technology, Madras (1992-1993) and postdoctoral appointments at Marquette University, Milwaukee (1998) the University of New Orleans (1985-1987) and the University of Southern California (1984-1985).

Education :

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

Memberships :

Americal Chemical Society
American Physical Society (life member)
American Association for the Advancement of Science
Photographic Society of America (Webmaster, Nature Division and Color Projected Image Division) and Second Vice Chair Elect, Color Projected Image Division
Schenectady Photographic Society (President 2003-2004, Slide Group Chair 2001-2003, Fine Arts Group Chair 2004-present), Webmaster (2002-2009) and Editor (2009-present)
Secretary, Pallavi of the Capital District (2007-2009) Alexander von Humboldt Association of America
Sierra Club (Outings Leader, Hudson-Mohawk Chapter)


Expert Witness
Americal Chemical Society Americal Physical Chemical Society Alexander von Humboldt-Stiftung/Foundation Photographic Society of America MentorNet
Rensselaer Polytechnic Institute

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