๐”– Bobbio Scriptorium
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Calculating the electric potential of macromolecules: A simple method for molecular surface triangulation

โœ Scribed by Xiang Zhexin; Shi Yunyu; Xu Yingwu

Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
415 KB
Volume
16
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

An improved version of the "marching-cube" method' is proposed for molecular surface triangulation. This new algorithm involves fewer and simpler basic building blocks and avoids the artificial gaps of the original one. Moreover, to make it applicable to the boundary element method, the procedures for the protein cavity identification and triangle reduction are also presented. The triangulation procedure was tested by incorporating it into the boundary element method (BEM) to estimate the pK, values of subtilisin BPN' and bovine trypsin inhibitor (BPTI).

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