Research report 2005 - Max-Planck-Institut für Kohlenforschung
Molecular Dynamics Simulations for Reactions in Solution and in Enzymes
Bühl, Michael; Thiel, Walter
Theorie (Prof. Dr. Walter Thiel)
MPI für Kohlenforschung, Mülheim an der Ruhr
SummaryRecent applications of molecular dynamics simulations are presented, which afford detailed insights into the dynamics of chemical processes. Examples comprise structure and dynamics of vanadium and uranium complexes in aqueous solution, as well as the enantioselectivity of a lipase-catalyzed saponification, optimized by directed evolution.