1Professor Karplus is jointly supported by a grant from the Theoretical and Computational Chemistry Program and the Biophysics Program to perform theoretical studies related to biomolecular chemistry. The research is directed at the use of theoretical methods to increase our understanding of the structure, dynamics and function of biologically interesting molecules. The methods to be used include ab initio and semiempirical quantum mechanical calculations and molecular dynamics and Monte Carlo simulations. Particular emphasis will be placed on the role of solvent in biological systems. Specific problems to be addressed include: 1) solvation effects on internal molecular potentials; 2) ion transport through the gramacidin channel; and 3) reactions in the gas phase, in solution, and in enzymes. %%% State-of-the-art computer simulations of the dynamical behavior of biological molecules such as enzymes have provided valuable insights regarding the structure and function of these important and facinating chemical catalysts. This fundamental research has important implications in understanding biological function, and has a long range impact in the area of human health and disease. Professor Karplus continues to follow a program of research aimed at elucidating biological function through computer simulations.
