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Efficient and Precise Force Field Optimization for Biomolecules Using DPA-3

delete2026-05-28
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PRE
AI
J
Junhan Chang
Z
Zhe Xu
D
Duo Zhang
H
Hongrui Lin
W
Weijie Sun
L
Linfeng Zhang
刘
刘志荣 (Zhirong Liu) *
H
Hang Zheng *
X
Xinyan Wang *
DOI：10.1021/acs.jcim.6c00423delete
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摘要

摘要

En 中文
分子模拟是计算化学中的关键工具，能够预测和理解生物分子的分子相互作用及热力学性质。然而，传统力场在准确表征新颖分子和复杂化学环境方面面临严峻挑战，这归因于手动设置优化参数的繁琐过程以及量子力学计算的高昂计算成本。为克服这些困难，我们微调了一个高精度DPA-3预训练模型，并将其应用于实时优化力场参数，显著降低了计算成本。我们的方法结合了该微调后的DPA-3模型与基于节点嵌入的相似性度量，实现了无需人工干预即可无缝扩展至新化学物种。我们将此流程应用于TYK2抑制剂和PTP1B系统，并通过自由能扰动计算结果的改进证明了其有效性。这一进展为计算化学界提供了宝贵的见解和工具。
Keyword:
Electron correlation
Ligands
Molecular mechanics
Molecules
Thermodynamic properties

期刊

Journal of Chemical Information and Modeling 封面图
Journal of Chemical Information and Modeling
IF:
5.3
论文数:
9.1K
被引数:
4.0W

机构

P
peking university
学者数:
11.9W
论文数: 8.7W
被引数: 146
D
dp technology
学者数:
41
论文数: 13
被引数: 0
引用论文

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