The research activities of the Laboratoire de Chimie Biophysique concentrate on electronic structure, geometry, and dynamics of molecules of chemical and biological interest. Areas of interest include:
Protein and Nucleic Acids. These biopolymers play an essential role in living systems. The applications of molecular dynamics techniques have delineated the time scales and magnitudes of the fluctuations that occur and have indicated their functional importance. Free energy simulations make it possible to determine the effects of mutations on function and stability. Methods are now being developed to treat active sites and to study enzyme reactions at the same level of detail as is available from the theory of gas phase reactions and to study protein folding.
Solution Dynamics and Thermodynamics. The availability of a deeper understanding of the statistical mechanics of liquids and the development of molecular dynamics and Monte Carlo simulation techniques make it possible to attempt a microscopic (first principles) approach to a variety of problems in the chemistry of solutions. Under study are the conformational equilibria of biopolymers.
In each study a problem that needs to be solved is isolated and the methods required are developed and applied. In recent years, techniques of ab initio and semi-empirical quantum mechanics, theoretical and computational statistical mechanics, classical and quantum dynamics as well as other approaches, including experimental NMR, have been used to obtain the desired solutions.