Genetic refinement of the molecular force field: Normal mode analysis of purine vibrations

✍ Scribed by B. Brutovský; J. Uličný; P. Miškovský; V. Lisý; L. Chinsky

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 902 KB
• Volume: 3
• Category: Article
• ISSN: 1075-4261
• DOI: 10.1002/(sici)1520-6343(1997)3:1<61::aid-bspy5>3.0.co;2-v

✦ Synopsis

A new approach to the empirical force field determination by the adaptive optimization method is studied. The problem is conceived as a multi parameter optimization task and solved hy the genetic algorithms (GA).

The principles of the approach and the most efticient GA strategies are presented.

With regard to the computational demands, the C,A parameters were looked for in the test series in the force field refinement of the CHCI:I molecule. The most efficient ones were applied to the force field retirement of the bigger molecule of purine. The results show that the GA approach is powerful enough to provide a plausible force field of purine. The perspectives of the approach to bigger systems are outlined. ~.