Generation of OPLS-like charges from molecular electrostatic potential using restraints

✍ Scribed by Henchman, Richard H.; Essex, Jonathan W.

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 362 KB
• Volume: 20
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(19990415)20:5<483::aid-jcc2>3.0.co;2-4

✦ Synopsis

A new method for generating atom-centered charges for use in condensed phase computer simulations is presented, which is based on a Ž . restrained electrostatic potential RESP procedure. Charges are calculated from a least-squares fit to the quantum mechanical electrostatic potential with a restraint applied to reduce their magnitude. The restraint developed here offers advantages over that used in RESP. The magnitude of the restraint is optimized to yield charges as close to the equivalent OPLS values as possible while still reproducing the molecule's electrostatic potential. A cross-validation analysis is used to show that the restraint is insensitive to the selection of OPLS molecules from which it is derived. Thus, with this method, OPLS-like charges may be produced from the electrostatic potential for atom types not in the OPLS force field. In addition, the restraint is shown to reduce the conformational dependence of the charges.