Dynamics of complex molecular systems: Molecular dynamics simulations of enzyme catalysis, polymer growth and phase separations.

Molecular Dynamics (MD) simulations of chemical reactions in condensed flui ds are performed by solving the classical mechanical equations of motion in connection with simple transition state activated chemical reactions. This model differs from stochastic models for particle reactions by that RID in cludes hydrodynamic modes which enter into diffusion limited chemical react ions and domain growth at phase separations. Oscillating chemical reactions , spinodal decomposition under shear flow, polymer growth and diffusion lim ited enzyme catalysis are all examples where the dynamics are influenced by the hydrodynamics of the condensed fluid. (C) 2000 Elsevier Science B.V. A LI rights reserved.