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Introducing Thetis: a comprehensive suite for event detection in molecular dynamics

机译:Thetis简介:分子动力学中事件检测的综合套件

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A suite of computer programs has been developed under the general name Thetis, for monitoring structural changes during molecular dynamics (MD) simulations on proteins. Conformational analysis includes estimation of structural similarities during the simulation and analysis of the secondary structure with emphasis on helices. In contrast to available freeware dealing with MD snapshots, Thetis can be used on a series of consecutive MD structures, thus allowing a detailed conformational analysis over the time course of the simulation.
机译:已经开发了一套通用程序Thetis的计算机程序,用于监视蛋白质分子动力学(MD)模拟过程中的结构变化。构象分析包括在模拟和二级结构分析过程中结构相似性的估计,重点是螺旋。与处理MD快照的可用免费软件相比,Thetis可用于一系列连续的MD结构,从而可以在仿真过程中进行详细的构象分析。

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