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通讯:利用3D-RISM在广泛温度范围内获得的精确水化自由能

Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM.

作者信息

Misin Maksim, Fedorov Maxim V, Palmer David S

机构信息

Department of Physics, SUPA, University of Strathclyde, 107 Rottenrow, Glasgow G4 0NG, United Kingdom.

Department of Pure and Applied Chemistry, University of Strathclyde, Thomas Graham Building, 295 Cathedral Street, Glasgow G1 1XL, United Kingdom.

出版信息

J Chem Phys. 2015 Mar 7;142(9):091105. doi: 10.1063/1.4914315.

Abstract

We present a new model for computing hydration free energies by 3D reference interaction site model (3D-RISM) that uses an appropriate initial state of the system (as suggested by Sergiievskyi et al.). The new adjustment to 3D-RISM theory significantly improves hydration free energy predictions for various classes of organic molecules at both ambient and non-ambient temperatures. An extensive benchmarking against experimental data shows that the accuracy of the model is comparable to (much more computationally expensive) molecular dynamics simulations. The calculations can be readily performed with a standard 3D-RISM algorithm. In our work, we used an open source package AmberTools; a script to automate the whole procedure is available on the web (https://github.com/MTS-Strathclyde/ISc).

摘要

我们提出了一种通过三维参考相互作用位点模型(3D-RISM)计算水合自由能的新模型,该模型使用系统的适当初始状态(如Sergiievskyi等人所建议的)。对3D-RISM理论的新调整显著提高了在环境温度和非环境温度下各类有机分子的水合自由能预测。与实验数据进行的广泛基准测试表明,该模型的准确性与(计算成本高得多的)分子动力学模拟相当。这些计算可以使用标准的3D-RISM算法轻松完成。在我们的工作中,我们使用了开源软件包AmberTools;整个过程的自动化脚本可在网上获取(https://github.com/MTS-Strathclyde/ISc)。

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