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Updated: Jun 23, 2025

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酒吧夫:马蒂尼 3 通过基于量子力学的分子动力学结合术语

Gilberto P Pereira1,2, Riccardo Alessandri3, Moisés Domínguez4

  • 1Laboratoire de Biologie et Modélisation de la Cellule, CNRS, UMR 5239, Inserm, U1293, Université Claude Bernard Lyon 1, Ecole Normale Supérieure de Lyon, 46 Allée d'Italie, Lyon 69364, France.

Journal of chemical theory and computation
|June 26, 2024
PubMed
概括

调酒师自动化了用于分子动力学 (MD) 模拟的粗粒度 (CG) 模型的创建. 该工具使用量子力学 (QM) 来生成Martini 3力场的准确参数,提高模拟效率和可靠性.

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