Determination of Proton Transfer Rate Constants Using Ab Initio, Molecular Dynamics and Density Matrix Evolution Calculations
نویسنده
چکیده
In this work we give an overview of the methodologies required to compute the rate of proton transfer in hydrogen bonded systems in solution Using ab initio or density functional methods we determine proton potentials of a truncated sys tem as a function of proton donor proton acceptor distance as well as nonbonding parameters By classical molecular dynamics we evaluate a swarm of proton po tentials with the proton xed in the reactant well The rate of proton transfer is calculated perturbatively using the Density Matrix Evolution DME method going beyond the Born Oppenheimer approximation The method is illustrated by two examples hydrogen malonate and the active center of HIV protease
منابع مشابه
Determination of proton transfer rate constants using Ab initio, molecular dynamics and density matrix evolution calculations.
In this work we give an overview of the methodologies required to compute the rate of proton transfer in hydrogen bonded systems in solution. Using ab initio or density functional methods we determine proton potentials of a truncated system as a function of proton-donor proton-acceptor distance as well as nonbonding parameters. By classical molecular dynamics we evaluate a swarm of proton poten...
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