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Updated: Jul 11, 2025

Spatial Separation of Molecular Conformers and Clusters
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Published on: January 9, 2014

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使用增强的采样模拟来研究状芳香类单体的构造空间

Rakshit Kumar Jain1, Carol K Hall1, Erik E Santiso1

  • 1Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27606, United States.

Journal of chemical theory and computation
|November 8, 2023
PubMed
概括

这项研究通过添加新的参数来增强CGenFF-NTOID对类 (N替代甘氨酸) 的力场. 优化的模拟准确地模拟了类 cis-trans 异构体,有助于计算材料设计.

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