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Updated: Jan 22, 2026

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用基础神经网络模型加速分子动力学模拟,使用多个时间步骤和蒸

Côme Cattin1, Thomas Plé1, Olivier Adjoua1

  • 1Sorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS, 75005 Paris, France.

The journal of physical chemistry letters
|January 21, 2026
PubMed
概括

我们开发了一种蒸的多时间步骤 (DMTS) 策略,以加速分子动力学模拟. 该方法使用双层神经网络,实现显著的加快速度,同时保持对蛋白质等复杂系统的模拟精度.

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