The research in Professor Krilov’s group focuses on understanding the microscopic properties of condensed phase chemical processes, with particular emphasis on biological systems. Using state of the art computer simulation techniques combined with advanced theoretical methods, the Krilov group studies both fundamental aspects of biomolecules in general, such as the effect of solvation on the structure and dynamics of proteins, as well as specific biochemical processes, such as the workings of molecular motors and the mechanism of charge transfer in photosynthetic reaction centers.

A large part of the Krilov group’s effort is devoted to the development of advanced methods for biomolecular simulation, which will allow the study of larger systems and probe longer timescales, and hence address a broader range of biological problems. The interdisciplinary nature of the projects in the Krilov group draws on techniques from a variety of fields including chemistry, biochemistry, physics and computer science.

Representative Key Publications:

Y. Li, G. Krilov and B.J. Berne, "Elastic bag model for molecular dynamics simulations of solvated systems: application to liquid argon", J. Phys. Chem. B 109, 463 (2005)

R. Zhou, G. Krilov and B.J. Berne, "Comment on "Can a continuum solvent model reproduce the free energy landscape of a beta-hairpin folding in water?" J. Phys. Chem. B 108, 7528 (2004)

G. Krilov and M. Randic, "Quantitative characterization of protein structure: Application to a novel alpha/beta fold", New J. Chem. 28, 1608-1614 (2004)