Finding, optimization, and verification of transition state structures with semi-empirical and ab-initio computational methods
β Scribed by Branko S. Jursic
- Book ID
- 114143230
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 108 KB
- Volume
- 465
- Category
- Article
- ISSN
- 0166-1280
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## Abstract A new computational scheme integrating __ab initio__ and molecular mechanics descriptions in different parts of the same molecule is presented. In contrast with previous approaches, this method is especially designed to allow the introduction of molecular mechanics corrections in full g
Various empirical potentials (AMBER 3.0, AMBER 4.1, CHARMM 23, CVFF, OPLS, Poltev) and semi-empirical quantum chemical methods (AM1, PM3, MNDO/M) were tested to reproduce the ab initio MP2 stabilization energies of DNA H-bonded base pairs (26 different base pairs). The best performance of an empiric