Model the Solvent-Excluded Surface of 3D Protein Molecular Structures Using Geometric PDE-Based Level-Set Method

作     者：Qing Pan Xue-Cheng Tai 

作者机构：College of Mathematics and Computer ScienceHunan Normal UniversityChangsha410081China Division of Mathematical SciencesSchool of Physical and Mathematical SciencesNanyang Technological UniversitySingapore Department of MathematicsUniversity of BergenNorway 

出 版 物：《Communications in Computational Physics》 (计算物理通讯（英文）)

年 卷 期：2009年第6卷第9期

页      面：777-792页

核心收录：

学科分类：080704[工学-流体机械及工程] 080103[工学-流体力学] 08[工学] 0807[工学-动力工程及工程热物理] 0704[理学-天文学] 0702[理学-物理学] 0801[工学-力学（可授工学、理学学位）] 

基　　金：We acknowledge the support from:NSFC grant 10701071 Key Laboratory of Computational&Stochastic Mathematics and Their Applications at Universities of Hunan Province,MOE(Ministry of Education)Tier II project T207N2202 IDM project NRF2007IDM-IDM002-010 and NTU project SUG 20/07 

主　　题：Solvent-excluded surface implicit surface mean curvature specified flow level-set method 

摘      要：This paper presents an approach to model the solvent-excluded surface(SES)of 3D protein molecular structures using the geometric PDE-based level-set *** level-set method embeds the shape of 3D molecular objects as an isosurface or level set corresponding to some isovalue of a scattered dense scalar field,which is saved as a discretely-sampled,rectilinear grid,i.e.,a volumetric *** level-set model is described as a class of tri-cubic tensor product B-spline implicit surface with control point values that are the signed distance *** geometric PDE is evolved in the discrete *** geometric PDE we use is the mean curvature specified flow,which coincides with the definition of the SES and is geometrically *** technique of speeding up is achieved by use of the narrow band strategy incorporated with a good initial approximate construction for the *** get a very desirable approximate surface for the SES.