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Updated: Jan 13, 2026

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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加速复制品交换分子动力学:质量再分配和轻水模型的比较

Steven R Bowers1, William Jeffries1, Christopher Lockhart1

  • 1School of Systems Biology, George Mason University, Manassas, Virginia 20110, United States.

Journal of chemical theory and computation
|January 9, 2026
PubMed
概括

质量再分配 (HMR) 和轻水 (LW) 模型加速生物分子模拟. 与LW模型相比,HMR模型,特别是HMR3,在复制交换模拟中提供了更高的计算效率和准确性.

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