Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), andab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results
✍ Scribed by Hobza, Pavel; Kabel�?, Martin; ?poner, Ji?�; Mejzl�k, Petr; Vondr�?ek, Ji?�
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 373 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
PERFORMANCE METHODS FOR INTERACTION OF DNA BASES
exhibited by AMBER 4.1 with the force field of Cornell et al. The SCFD method, tested for H-bonded pairs only, exhibited stabilization energies that were too large. Semiempirical quantum chemical methods gave poor agreement with MP2 values in the H-bonded systems and failed completely for stacked pairs. A similar failure was recently reported for density functional theory calculations on base stacking. It may be concluded that currently available force fields provide much better descriptions of interactions of nucleic acid bases than the semiempirical methods and low-level ab initio treatment.