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Updated: Sep 17, 2025

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
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Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

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通过混合机器学习和分子力学潜力驱动的多尺度模拟来精确计算自由能量

Xujian Wang1, Xiongwu Wu2, Bernard R Brooks2

  • 1Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.

Journal of chemical theory and computation
|July 4, 2025
PubMed
概括

研究人员为AMBER开发了一种混合机器学习/分子力学 (ML/MM) 接口,增强了自由能量计算. 这种新的框架实现了高精度,改善了多尺度模拟和分子建模.

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