GEPOL: an improved description of molecular surfaces. III.: a new algorithm for the computation of a solvent-excluding surface
作者： J. L. Pascual-ahuir , E. Silla , I. Tuñon
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摘要: To understand and calculate the interactions of a solute with solvent, good method computing molecular surface is needed. Three kinds surfaces may be used: van der Waals Surface, Accessible Molecular Surface. The latter redefined in this article as Solvent-Excluding new algorithm for Surface included GEPOL93 program described. follows same concept former versions GEPOL but full algorithm. Thus, it computes by filling spaces not accessible to solvent set spheres. computation controlled three parameters: number triangles per sphere, NDIV; maximum overlap among spheres (OFAC); size smallest sphere that can created (RMIN). changes introduced ESURF make just version program. An estimation made error area volume obtained function parameters. © 1994 John Wiley & Sons, Inc.
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