Comparing the Effects of Different Force Fields on Computed Structural Character of H1 Peptide

Beijing（2009）

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摘要

The dynamics character of HI peptide in aqueous solution has been investigated through temperature replica exchange molecular dynamics simulations with using two different force fields (OPLS-AA and GROMOS). The simulation using OPLS-AA force field produced more sampling in the alpha region relative to GROMOS 43A1 force field.

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关键词

aqueous solution,molecular dynamics simulation,organic compounds,proteins,peptide dynamics character,h1 peptide structural character,molecular biophysics,force field,molecular dynamics method,gromos 43a1 force field,replica exchange,molecular force constants,peptide simulation,temperature replica exchange,sampling methods,dynamics,concurrent computing,water resources,computational modeling,trajectory,temperature,spine,biophysics,force

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