TUPÃ: Electric field analyses for molecular simulations,Journal of Computational Chemistry

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TUPÃ: Electric field analyses for molecular simulations
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-04-22 , DOI: 10.1002/jcc.26873
Marcelo D Polêto _{1,

2} , Justin A Lemkul _{1,

2}

Affiliation

We introduce TUPÃ, a Python-based algorithm to calculate and analyze electric fields in molecular simulations. To demonstrate the features in TUPÃ, we present three test cases in which the orientation and magnitude of the electric field exerted by biomolecules help explain biological phenomena or observed kinetics. As part of TUPÃ, we also provide a PyMOL plugin to help researchers visualize how electric fields are organized within the simulation system. The code is freely available and can be obtained at https://mdpoleto.github.io/tupa/.

中文翻译：

TUPà：分子模拟的电场分析

我们介绍 TUPà，一种基于 Python 的算法，用于计算和分析分子模拟中的电场。为了演示 TUPà 的功能，我们提出了三个测试案例，其中生物分子施加的电场的方向和大小有助于解释生物现象或观察到的动力学。作为 TUPà 的一部分，我们还提供了 PyMOL 插件，帮助研究人员可视化电场在模拟系统中的组织方式。该代码是免费提供的，可以从 https://mdpoleto.github.io/tupa/ 获取。

更新日期：2022-04-22

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