Zx. Xiang et al., CALCULATING THE ELECTRIC-POTENTIAL OF MACROMOLECULES - A SIMPLE METHOD FOR MOLECULAR-SURFACE TRIANGULATION, Journal of computational chemistry, 16(4), 1995, pp. 512-516
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.