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Updated: Jun 17, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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在GROMACS中确定键:一种克服记忆限制的新实现

Sergey Gorelov1,2, Anatoly Titov1, Olga Tolicheva1

  • 1Petersburg Nuclear Physics Institute named by B.P. Konstantinov of National Research Centre "Kurchatov Institute", Gatchina 188300, Russia.

Journal of chemical information and modeling
|August 9, 2024
PubMed
概括

一个新的GROMACS模块加速了生物大分子中的键网络分析. 这种更快的方法可以有效地研究分子动力学,蛋白质-水相互作用和实验数据验证.

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