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Updated: Jun 7, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

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全原子连续常数pH的力场限制 分子动力学

Craig A Peeples1, Ruibin Liu1, Jana Shen1

  • 1Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland 21201, United States.

The journal of physical chemistry. B
|November 12, 2024
PubMed
概括

分子动力学模拟表明,蛋白质力场显著影响pKa计算. 改进力场和水模型可以提高预测生物过程中质子化状态的准确性.

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