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Updated: Jul 2, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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表面加速弦方法用于定位最小自由能量路径

Timothy J Giese1, Şölen Ekesan1, Erika McCarthy1

  • 1Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, United States.

Journal of chemical theory and computation
|February 17, 2024
PubMed
概括

我们开发了一种表面加速弦方法 (SASM),以更有效地优化反应路径. SASM使用来自多次代的聚合采样,融合路径比SMCV和MSMCV等现有方法快三倍.

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Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

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