학술논문
Molecular dynamics and static solvation studies of amiloride
Document Type
Academic Journal
Author
Source
Journal of the American Chemical Society. Feb 23, 1994, Vol. 116 Issue 4, p1502, 11 p. chart
Subject
Language
ISSN
0002-7863
Abstract
The trends in DeltaEelec for Langevin dipole method and induced polarization charge boundary element method are alike for free base and protonated conformers. The amiloride free base and protonated species are almost planar because of the high rotational torsional barrier around the -C7-C2- bond. Various computational methods reveal that amiloride-water interaction energy are more suited for A4 than A1, as suggested by the higher A4 dipole moment.