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Updated: Sep 10, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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マルチサイト λ ダイナミクスと傘サンプリングによる自由エネルギー表面の同時構築

Thanh T Lai1, Charles L Brooks2

  • 1Biophysics Program, University of Michigan, Ann Arbor, Michigan 48103, United States.

Journal of chemical theory and computation
|August 20, 2025
PubMed
まとめ

この研究では,複数の場所の λ ダイナミクスを組み合わせた新しい方法である MSλD + US が導入されています. このアプローチは複数の化学環境と自由エネルギー環境を シミュレーションで同時に効率的に探求します

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