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Conformational dependence of the electrostatic potential‐derived charges of dopamine: Ramifications in molecular mechanics force field calculations in the gas phase and in aqueous solution
Author(s) -
Urban Joseph J.,
Famini George R.
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140310
Subject(s) - solvation , molecular mechanics , force field (fiction) , chemistry , charge (physics) , statistical mechanics , partial charge , gas phase , chemical physics , electrostatics , thermodynamics , basis set , computational chemistry , molecular dynamics , aqueous solution , molecule , physics , quantum mechanics , density functional theory , organic chemistry
The electrostatic potential‐derived charges for the catecholamine neurotransmitter dopamine were calculated at the STO‐3G and 6‐31G* basis sets for six different molecular conformations. The degree of variance of the charges with changing conformations was examined. The 6‐31G* basis set produced charges that were more sensitive to changes in conformation than those derived from the STO‐3G electrostatic potentials. The implication of the charge variations in molecular mechanics calculations was also investigated. The molecular mechanics results in the gas phase exhibited a variance depending upon the charge set used. The force field calculations varied much less when aqueous solvation was included in the calculations through a continuum model. © 1993 John Wiley & Sons, Inc.