Visual Dynamics: Simplifying Molecular Dynamics Simulations

Visual Dynamics: Simplifying Molecular Dynamics Simulations

August 09, 2024

Visual Dynamics 3.0 中的新增功能

用于蛋白质-配体复合物研究的具有视觉动力学的分子动力学模拟

Ivo Henrique Provensi Vieira^1,2, Esdras Abimael Maia Mendonça^1,2, Fernando Loza Guariero^1,2, Railton Marques de Souza Guimarães^1,2, Fernando Berton Zanchi^1,2,3,4

¹Bioinformatics and Medicinal Chemistry Laboratory (LABIOQUIM),Oswaldo Cruz Rondônia Foundation, ²National Institute of Epidemiology in the Western Amazon – EPIAMO, ³Postgraduate Program in Experimental Biology,Federal University of Rondônia (UNIR), ⁴Doctoral Program in Sciences – IOC/Fiocruz Rondônia Cooperation: Computational Biology and Systems (BCS)

Summary

Visual Dynamics 是一个开源工具，可使用 Gromacs 加速分子动力学仿真的实现和学习。所提出的协议将指导您轻松完成在 ACPYPE 中制备的蛋白质-配体模拟的步骤以及其他模拟模型的一般步骤。

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