空间填充图的加权高斯曲率导数

Q2 Mathematics

Computational and Mathematical Biophysics Pub Date : 2019-08-19 DOI:10.1515/cmb-2020-0101

A. Akopyan, H. Edelsbrunner

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引用次数: 4

摘要

摘要形态计量方法[11，14]将溶剂化自由能写成空间填充图的体积、面积、平均曲率和高斯曲率的加权版本的线性组合。我们给出了加权高斯曲率导数的一个公式。与[7]中的加权体积、[4]中的加权面积和[1]中的加权平均曲率的导数一起，这产生了溶剂化自由能的形态计量表达式的导数。

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The Weighted Gaussian Curvature Derivative of a Space-Filling Diagram

Abstract The morphometric approach [11, 14] writes the solvation free energy as a linear combination of weighted versions of the volume, area, mean curvature, and Gaussian curvature of the space-filling diagram. We give a formula for the derivative of the weighted Gaussian curvature. Together with the derivatives of the weighted volume in [7], the weighted area in [4], and the weighted mean curvature in [1], this yields the derivative of the morphometric expression of solvation free energy.

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来源期刊

Computational and Mathematical Biophysics Mathematics-Mathematical Physics

CiteScore

2.50

自引率

0.00%

发文量

审稿时长

30 weeks