Ab initio molecular dynamics study of glycine intramolecular proton transfer in water
نویسندگان
چکیده
منابع مشابه
Ab-Initio Molecular Dynamics
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. Th...
متن کاملAb initio molecular dynamics.
In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced. On the application, the emphasis was on the aqueous systems and chemical reactions. The bioc...
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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...
متن کاملDetermination 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 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 ten...
متن کاملAb initio molecular dynamics of water by quantum Monte
Acknowledgments I would like to acknowledge first my supervisor Prof. Sandro Sorella. During the years in SISSA, he guided me in exploring the world of QMC with great patience and enthusiasm. He's not only a master in Physics but also an expert in high performance computing. He never exhausts new ideas and is always advancing the research at the light speed. For four years, I had an amazing jou...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2005
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1885445