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Updated: May 22, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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影子分子动力学与机器学习的灵活电荷潜力

Cheng-Han Li1, Mehmet Cagri Kaymak1, Maksim Kulichenko1

  • 1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

Journal of chemical theory and computation
|March 14, 2025
PubMed
概括

我们使用机器学习开发了一种新的分子动力学方法,以准确模拟分子行为. 这种方法提高了模拟稳定性,并降低了用于预测诸如红外光谱等分子性质的计算成本.

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Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches07:31

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Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion09:17

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

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