The area derivative of a space-filling diagram

被引:16
作者
Bryant, R [1 ]
Edelsbrunner, H
Koehl, P
Levitt, M
机构
[1] Duke Univ, Dept Math, Durham, NC 27708 USA
[2] Duke Univ, Dept Comp Sci, Durham, NC 27708 USA
[3] Raindrop Geomagic, Res Triangle Pk, NC 27709 USA
[4] Stanford Univ, Dept Struct Biol, Stanford, CA 94305 USA
关键词
D O I
10.1007/s00454-004-1099-1
中图分类号
TP301 [理论、方法];
学科分类号
081202 [计算机软件与理论];
摘要
The motion of a biomolecule greatly depends on the engulfing solution, which is mostly water. Instead of representing individual water molecules, it is desirable to develop implicit solvent models that nevertheless accurately represent the contribution of the solvent interaction to the motion. In such models, hydrophobicity is expressed as a weighted sum of atomic surface areas. The derivatives of these weighted areas contribute to the force that drives the motion. In this paper we give formulas for the weighted and unweighted area derivatives of a molecule modeled as a space-filling diagram made up of balls in motion. Other than the radii and the centers of the balls, the formulas are given in terms of the sizes of circular arcs of the boundary and edges of the power diagram. We also give inclusion-exclusion formulas for these sizes.
引用
收藏
页码:293 / 308
页数:16
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