Im Lab

The research programs in our group focus on the applications of theoretical/computational methods to chemical and physical problems in biology and material science.

Specific research interests and projects are:

• developments of efficient and reliable tools for membrane protein modeling and studies of insertion, folding, and assembly of membrane proteins/peptides
• NMR & X-ray structure refinement of proteins and protein-DNA complexes using implicit solvent models
• ion channel activities such as ion permeation, selectivity, and gating at molecular level
• membrane fusion with simplified lipid molecules
• theoretical/methodological developments with particular emphasis on implicit solvent models

Representative Publications

• W. Im and C.L. Brooks III (2005) Interfacial Folding and Membrane Insertion of Synthetic Peptides Studied by Molecular Dynamics Simulations. Proc. Natl. Acad. Sci. USA 102:6771-6776
• W. Im and C.L. Brooks III (2004) De Novo Folding of Membrane Proteins: An Exploration of the Structure and NMR Properties of the fd Coat Protein. J. Mol. Biol. 337:513-519
• W. Im, M. Feig, and C.L. Brooks III (2003) An Implicit Membrane Generalized Born Theory for the Study of Structure, Stability, and Interactions of Membrane Proteins. Biophys. J. 85:2900-2918
• W. Im and B. Roux (2002) Ion Permeation and Selectivity of OmpF Porin: A Theoretical Study Based on Molecular Dynamics, Brownian Dynamics, and Continuum Electrodiffusion Theory. J. Mol. Biol. 322:851-869
• W. Im, S. Berneche, and B. Roux (2001) Generalized Solvent Boundary Potentials for Computer Simulations. J. Chem. Phys. 114:2924-2937
• W. Im, S. Seefeld and B. Roux (2000) Grand Canonical Monte Carlo - Brownian Dynamics Algorithm for Simulating Ion Channels. Biophys. J. 79:788-801
• M. Nina, W. Im, and B. Roux (1999) Optimized Atomic Radii for Protein Continuum Electrostatics Solvation Forces. Biophys. Chem. 78:89-96
• W. Im, D. Beglov, and B. Roux (1998) Continuum Solvation Model: Computation of Electrostatic Forces from Numerical Solutions to the Poisson-Boltzmann Equation. Comput. Phys. Comm. 111:59-75
• W. Im and Y. Won (1994) Molecular Dynamics Simulation on Thermodynamic and Structural Properties of Liquid Hydrocarbons : Normal Alkanes. bull. Korean Chem. Soc. 15:852-856