Correction to “Free Energy Calculations Based on Coupling Proximal Distribution Functions and Thermodynamic Cycles”
Correction to “Free Energy Calculations Based on Coupling Proximal Distribution Functions and Thermodynamic Cycles”
复制标题
对“基于近端分布函数和热力学循环耦合的自由能计算”的修正
DOI：
10.1021/acs.jctc.9b00927
复制
发表时间：
2019
影响因子：
5.5
通讯作者：
Pettitt, B. Montgomery
中科院分区：
文献类型：
--
作者：
Ou, Shu-Ching;Pettitt, B. Montgomery
计算体系自由能变化的技术在生物物理和生物化学性质的研究中是非常有用的。在实践中，自由能变化可以用热力学循环来描述，并且单个过程的自由能变化可以通过对相应的配置进行充分采样来计算。然而，这仍然是耗时的，特别是对于大的生物分子系统。以前，我们已经表明，通过利用预先计算的溶质-溶剂相关性，所谓的近端分布函数（pDF），我们能够重建溶质原子附近的溶剂环境，从而估计溶质-溶剂相互作用和分子的溶剂化自由能。在这方面的贡献，我们应用的PDF重建技术来计算化学势和使用这些信息在热力学循环。这说明了如何在水溶液系统中的非平凡的化学过程的自由能变化可以快速估计。
Techniques to calculate the free energy changes of a system are very useful in the study of biophysical and biochemical properties. In practice, free energy changes can be described with thermodynamic cycles, and the free energy change of an individual process can be computed by sufficiently sampling the corresponding configurations. However, this is still time-consuming especially for large biomolecular systems. Previously, we have shown that by utilizing precomputed solute–solvent correlations, so-called proximal distribution functions (pDF), we are capable of reconstructing the solvent environment near solute atoms, thus estimating the solute–solvent interactions and solvation free energies of molecules. In this contribution, we apply the technique of pDF-reconstructions to calculate chemical potentials and use this information in thermodynamic cycles. This illustrates how free energy changes of nontrivial chemical processes in aqueous solution systems can be rapidly estimated.