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SHEKHAR GARDE

Career Highlights

Garde was a Los Alamos National Laboratory Director's Fellow from 1997 to 1999 and received a Faculty Early Career Development (CAREER) Award from the National Science Foundation (NSF) in 2002. He is using the five-year, $374,965 grant to develop computer simulation tools for understanding and modeling how biological molecules self-assemble in water-based solutions. Professor Garde is an executive producer of the Molecularium™ project in which animation movies based on molecular simulations are being developed to help understanding of science by the general public. The pilot show is available for viewing in the Junior Museum of Troy and the first professional show will be released in early 2005. Garde's group is developing Java Molecular Dynamics (JMD), platform independent simulation tools, that will help high-school science teachers explain to the students molecular level concepts, such as diffusion, mixing, or phase changes that are otherwise difficult to imagine at the molecular level. Modules for further applications to polymers and reactions are also being developed. Molecular simulations of model systems were incorporated into an advanced undergraduate and graduate level Statistical Thermodynamics class in the Chemical Engineering Department (at RPI) that received excellent reviews from students. An attempt is being made to develop a new course on molecular modeling with emphasis on modeling of aqueous, interfacial, and biological systems.

Research Areas

Molecular Modeling & Simulation of Biological Systems Development and application of molecular theory, modeling, and simulation techniques to biological systems (e.g., proteins, DNA) to gain a fundamental understanding of biological structure and function in aqueous as well as non-aqueous media.

Nanotechnology Fundamental understanding of small (nanometer scale) systems (e.g., nanoscale transport, thermodynamics).

Water and aqueous solutions Molecular level studies of water structure and water-mediated interactions relevant to biological and colloidal self-assembly.

Polymeric Systems Development of coarse-graining (multi-scale linking) methods to access multiple time and length scales for applications in structure-property relations in polymeric systems.

Selected Publications

• B. Pereira, S. Jain, and S. Garde, "Quantifying the protein core flexibility through analysis of cavity formation", submitted (2005).
• H. Liu, S. Garde, and S. Kumar, "Direct determination of phase behavior of square-well fluids", submitted (2005).
• H. Patel, S. Garde, and P. Keblinski, "Thermal resistance of nanoscopic liquid-liquid interfaces: Dependence of chemistry and molecular architecture", submitted (2005).
• S. Rajamani, T. M. Truskett, and S. Garde, "Hydrophobic hydration from small to large lengthscales: Understanding and manipulating the crossover", Proc. Natl. Acad. Sci.. U.S.A., 102, 9475-9480 (2005).
• A. Kalra,  S. Garde, and G. Hummer, "Lubrication by molecularly thin water films confined between nanostructured membranes", submitted (2005).
• S. Garde, L. S. Schadler, and R. W. Siegel, "Molecularium explores the world of materials", Materials Research Society Bulletin, 30, 132-133 (2005).
• H. S. Ashbaugh, H. Patel, S. Kumar, and S. Garde, "Mesoscale model of polymer melt structure: Self-consistent mapping of molecular correlations to coarse-grained potentials I", J. Chem. Phys., 122, 104908-1-5 (2005).
• M. V. Athawale, J. S. Dordick, and S. Garde, "Osmolyte trimethylamine-N-oxide (TMAO) does not affect the strength of hydrophobic interactions: Origin of osmolyte compatibility", Biophys. J., 89, 858-866 (2005).
• T. Ghosh, A. Kalra, and S. Garde, "On the salt-induced stabilization of pair and many-body hydrophobic interactions", J. Phys. Chem. B, 109, 642-651 (2005).
• F. Xia, D. Nagrath, S. Garde, and S. M. Cramer, "Evaluation of selectivity changes in HIC systems using a preferential interaction based analysis", 87 (3), 354-363 (2004).
• L. Yang, J. S. Dordick, and S. Garde, "Hydration of enzyme in non-aqueous media is consistent with solvent dependence of its activity", Biophysical Journal, 87, 812-821 (2004).
• S. Rajamani, T. Ghosh, and S. Garde, "Size Dependent Ion Hydration, Its Asymmetry, and Convergence to Macroscopic Behavior", J. Chem. Phys., 120, 4457-4466, (2004).
• A. Kalra, G. Hummer, and S. Garde, "Selective Partitioning and Transport of Methane Molecules into Hydrated Carbon Nanotubes", J. Phys. Chem. B, 108, 544-549 (2004).
• H. Patel, E. B. Nauman, and S. Garde, "Molecular Structure and Hydrophobic Solvation Thermodynamics at an Octane Water Interface", J. Chem. Phys., 119, 9199-9206 (2003).
• A. Kalra, S. Garde, and G. Hummer, "Osmotic water transport through carbon nanotube arrays", Proc. Natl. Acad. Sci. USA., 100, 10175-10180 (2003). (A commentary on this article was also invited by PNAS in the same issue.)

Professional Appointments

2004-present		Associate Professor, Chemical and Biological Engineering (RPI)
1999-2004		Assistant Professor, Chemical Engineering, Rensselaer Polytechnic Institute (RPI), Troy, NY
1997-1999		Director's Postdoctoral Fellow, Los Alamos National Laboratory, NM

Professional Preparation

University of Delaware		Chemical Engineering		Ph.D. 1997
University of Bombay		Chemical Engineering		B.S. 1992