CALCULATING THE ELECTRIC-POTENTIAL OF MACROMOLECULES - A SIMPLE METHOD FOR MOLECULAR-SURFACE TRIANGULATION

An improved version of the ''marching-cube'' method(1) is proposed for molecular surface triangulation. This new algorithm involves fewer an d 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 trian gle reduction are also presented. The triangulation procedure was test ed by incorporating it into the boundary element method (BEM) to estim ate the pK(a) values of subtilisin BPN' and bovine trypsin inhibitor(B PTI). (C) 1995 by John Wiley and Sons, Inc.