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反应式马蒂尼:粗粒度分子动力学模拟中的化学反应

Selim Sami1, Siewert J Marrink1

  • 1Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen, Nijenborgh 7, 9747 AG Groningen, The Netherlands.

Journal of chemical theory and computation
|June 16, 2023
PubMed
概括

这项研究为马丁尼框架引入了一种新的反应性粗粒度 (CG) 分子动力学模型,使化学反应的模拟成为可能. 该模型通过二硫化物键成功模拟了宏循环形成,与实验数据保持一致.

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