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首页> 外文期刊>Journal of Molecular Liquids >Modified Poisson equation for the electric field and electric field gradient
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Modified Poisson equation for the electric field and electric field gradient

机译：电场和电场梯度的修正Poisson方程

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The dielectric polarization (P) is the key factor in calculating the solvation free energy to explore the stability of protein conformations, binding affinity of protein-protein/ligand interactions, and nonthermal effect of an external electric field on biomolecules. P can be decomposed into the product of the electric dipole per solvent (p), and the solvent molecular density (N(bulk)g). p can be calculated from the electric field (E) and g can be calculated from the mean force (F) with the electric component of F calculated from del E. Here, the Poisson equation was modified for E and del E using a point dipole at the center of a hard sphere as the solvent model. Strategies to estimate the boundary conditions of E and del E were proposed. The dependence of p and g on del h, and of the van der Waals component of F on R-cut were studied. The P and g values calculated from this strategy were similar to those derived from molecular dynamics simulations. (c) 2016 Elsevier B.V. All rights reserved.
机译：介电极化（P）是计算溶剂化自由能以探索蛋白质构象的稳定性，蛋白质-蛋白质/配体相互作用的结合亲和力以及外部电场对生物分子的非热效应的关键因素。 P可以分解为每种溶剂的电偶极子（p）和溶剂分子密度（N（bulk）g）的乘积。 p可以从电场（E）计算，g可以从平均力（F）计算，F的电分量由del E计算。这里，对E和del E的泊松方程使用点偶极子进行了修改。在硬球的中心作为溶剂模型。提出了估计E和del E边界条件的策略。研究了p和g对del h的依赖性，以及F对R-cut的范德华分量的依赖性。通过该策略计算出的P和g值类似于从分子动力学模拟得出的值。 （c）2016 Elsevier B.V.保留所有权利。

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