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使用可极化原子多极AMOEBA力场的恒定pH模拟

Andrew C Thiel1, Matthew J Speranza1, Sanika Jadhav2

  • 1Department of Biomedical Engineering, University of Iowa, Iowa City, Iowa 52242, United States.

Journal of chemical theory and computation
|March 20, 2024
PubMed
概括

这项研究引入了第一个带有AMOEBA力场的可极化恒定pH分子动力学 (CpHMD) 算法,准确预测晶体系统中的蛋白质定位状态. 这一进步增强了用于药物发现和生物化学机制研究的生物分子模拟.

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