个人简介

Education B.S. Chemistry, Seoul National University, Korea, 1978 Ph.D. Chemistry, Harvard University, USA, 1986 Research Experiences Postdoctoral Fellow, University of Colorado at Boulder, USA, 1986-1988

研究领域

PHYS/THEO

Current Research Interests The research interests in my group are within the general area of reaction kinetics and dynamics of molecules in condensed phases. In particular, the current research efforts are directed toward understanding the dynamic solvent effects on molecular dynamics and reaction kinetics. The dynamic solvent effects may be approached in two aspects. One is the nonequilibrium solvation that influences the barrier crossing processes on the free energy surface and the adiabatic or nonadiabatic charge transfer processes occurring in polar medium. The other is the microscopic nonequilibrium distribution of reactant molecules due to retarded diffusive encounter in very fast reactions, such as fluorescence quenching, radical or ion recombination, the coagulation of colloid particles, and so on. To attack these problems, we formulate new analytic theories and devise new computational techniques. More recently, we started looking at the problems of biological interests. By using various computational methodologies, such as homology modeling, force field design, protein-ligand docking, and free energy simulations, we are trying to illuminate the molecular-level mechanism of enzyme action and optimize the structures of drug molecules. In particular, we are currently developing a very promising computer simulation method for calculating the enzyme reactivity. This new method can even predict the change in enzyme reactivity due to the mutation of a single side chain. Other areas of recent research interests are complex reaction systems, involving polymers, membranes, and disordered surfaces. These studies involve the application of relatively novel mathematical concepts, such as fractal theory and fractional calculus.

近期论文

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Y. R. Lim, S. J. Park, Sangyoub Lee, and J. Sung, “Nonclassical Chemical Kinetics for Description of Chemical Fluctuation in a Dynamically Heterogeneous Biological System”, Bull. Korean Chem. Soc., 33, 963 (2012). J. Lee, W. Lee, H. Park, and Sangyoub Lee, “Calculation of the Absolute Rate of Human Cu/Zn Superoxide Dismutases from Atomic-Level Molecular Dynamics Simulations”, Bull. Korean Chem. Soc., 33, 862 (2012). S. Lee, J.-H. Kim, and Sangyoub Lee, “Internal Diffusion-Controlled Enzyme Reaction: The Acetylcholinesterase Kinetics”, J. Chem. Theory Comput. 8, 715-723 (2012). C. Y. Son and Sangyoub Lee, "Effects of the interaction potential and hydrodynamic interaction on the diffusion-influenced reaction rates", J. Chem. Phys. 135, 224512 (2011). W. Lee, J.-H. Kim, and Sangyoub Lee, “Inertial Dynamic Effect on the Rates of Diffusion-Controlled Ligand-Receptor Reactions”, Bull. Korean Chem. Soc., 32, 2973-2977 (2011). S.-H. Chong, C. Y. Son, and Sangyoub Lee, "Zwanzig-Mori equation for the time-dependent pair distribution function", Phys. Rev. E 83, 041201 (10pp) (2011). Sangyoub Lee, C. Y. Son, J. Sung, and S.-H. Chong, "Communication: Propagator for diffusive dynamics of an interacting molecular pair", J. Chem. Phys. 134, 121102 (4pp) (2011). J.-H. Kim, S. Lee, J. Lee, and Sangyoub Lee, "Kinetics of collision-induced reactions between hard-sphere reactants", J. Chem. Phys. 131, 164503 (7pp) (2009). J.-H. Kim and Sangyoub Lee, "A rigorous foundation of the diffusion-influenced bimolecular reaction kinetics", J. Chem. Phys. 131, 014503 (15pp) (2009). A. Kang, J.-H. Kim, Sangyoub Lee, and H. Park, "Diffusion-influenced reactions involving a reactant with two active sites", J. Chem. Phys. 130, 094507 (8pp) (2009). S. Ko, W. Lee, Sangyoub Lee, and H. Park, “Nanosecond Molecular Dynamics Simulations of Cdc25B and its Complex with a 1,4-Naphthoquinone Inhibitor: Implications for Rational Inhibitor Design”, J. Mol. Graph. Model. 27, 13-19 (2008) J.-H. Kim, W. Lee, J. Sung, and Sangyoub Lee, “Excluded Volume Effects on the Intrachain Reaction Kinetics”, J. Phys. Chem. B 112, 6250-6258 (2008). W. Lee, H. Park, and Sangyoub Lee, “Molecular Dynamics Free Energy Simulation Study to Rationalize the Relative Activities of PPARδ Agonists”, Bull. Korean Chem. Soc., 29, 363-371 (2008). J.-H. Kim and Sangyoub Lee, “Theory of Non-Markovian Rate Processes”, J. Phys. Chem. B 112, 577-584 (2008). C. Eun, J.-H. Kim, J. Lee, J. H. Bae, Y. R. Lim, Sangyoub Lee, and J. Sung, “Mean First Passage Time for the Contact between the Ends of a Chain Polymer”, J. Phys. Chem. B 111, 10468-10473 (2007). M. G. Kim, M.-S. Kim, H. Park, Sangyoub Lee, and J. Suh, “Theoretical Analysis and Prediction of Catalysts for Oxidative Decarboxylation of Melanin-Concentrating Hormone”, Bull. Korean Chem. Soc., 28, 1151-1155 (2007). J.-H. Kim, D. Huh, J. Lee, Sangyoub Lee, J. Sung, K. Seki, and M. Tachiya, “Subdiffusion-Assisted Reaction Kinetics in Disordered Media”, Journal of Physics: Condensed Matter, 19, 065116 (14pp) (2007). H. Park, J. Lee, and Sangyoub Lee, “Critical Assessment of the Automated AutoDock as a New Docking Tool for Virtual Screening”, PROTEINS: Structure, Function, and Bioinformatics, 65, 549-554 (2006). J. Uhm, J. Lee, C. Eun, and Sangyoub Lee, “Generalization of Wilemski-Fixman-Weiss decoupling approximation to the case involving multiple sinks of different sizes, shapes, and reactivities”, J. Chem. Phys., 125, 054911 (2006). J. Uhm, J. Lee, C. Eun, and Sangyoub Lee, “Diffusion-Controlled Reactions Involving a Reactant with Two Reaction Sites: Evaluation of the Utility of Wilemski-Fixman Closure Approximation”, Bull. Korean Chem. Soc., 27, 1181-1185 (2006).