Parameter analysis and refinement toolkit system and its application in MM3 parameterization for phosphine and its derivatives

✍ Scribed by Liang, Guyan; Fox, Peter C.; Bowen, J. Phillip

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 1011 KB
• Volume: 17
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(199606)17:8<940::aid-jcc3>3.0.co;2-r

✦ Synopsis

The multiparameter multistep relaxation (MPMSR) method, a routine within a new suite of parameterization programs entitled parameter analysis and refinement toolkit system (PARTS), was developed to assist in the development of molecular mechanics (MM3 and MM2) force field parameters and represents an ongoing effort in our laboratories to generate more accurate force fields in shorter times. In contrast to other computerized parameterization approaches, this method simulates intuition guided trial-and-error and has been used successfully within our laboratories to develop MM2 and MM3 force fields. The primary aim of this approach is to minimize human inspection time and effort, with simultaneous improvement in the efficiency and accuracy of the parameterization process. In an effort to validate the generality of the MPMSR method, a well parameterized data set of phosphine derivatives was reexamined. With the identical set of training molecules used in the original MM3 phosphine parameterization and with minimal human intervention, MPMSR shortened the process from several months to approximately five days. Although the previous phosphine force field is well parameterized, the newly generated MPMSR set of parameters has achieved an overall better fit to the experimentally observed data and ab initio calculations.