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Updated: Jun 28, 2025

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
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Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

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合成力场数据库用于训练机器学习模型,以预测保持移动性的粗粒度分子模拟潜力

Saientan Bag1, Melissa K Meinel1, Florian Müller-Plathe1

  • 1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Peter-Grünberg-Str. 8, 64287 Darmstadt, Germany.

Journal of chemical theory and computation
|April 9, 2024
PubMed
概括

本研究介绍了一种数据驱动的方法,使用机器学习来创建准确的粗粒度模型,用于分子动力学模拟. 与传统方法相比,新方法改善了液体的结构和动态预测.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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