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

✍ Scribed by Joseph J. Urban; George R. Famini

• Publisher: John Wiley and Sons
• Year: 1993
• Tongue: English
• Weight: 946 KB
• Volume: 14
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540140310

✦ Synopsis

The electrostatic potential-derived charges for the catecholamine neurotransmitter dopamine were calculated at the STOSG and 6-31Gt 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 STOSG 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.