AB Initio Studies and Quantum-Classical Molecular Dynamics Simulations for Proton Transfer Processes in Model Systems and in Enzymes

摘要: Present supercomputer technology allows for exploration of quantum dynamical phenomena in biomolecular structure and dynamics - the limiting factors are mostly theoretical models efficient software. We undertook systematic studies both areas, concentrating our attention on exploring applicability a combined quantum-classical or quantum-stochastic method studying proton transfer processes, which very important many phenomena. present new approach its applications to proton-bound amonia dimer, amonia-water complex, model active site phospholipases. Possible extensions enzyme catalysis with electron reactions also discussed.