Combined Quantum and Molecular Mechanical Study of DNA Crosslinking by Nitrous Acid
β Scribed by Elcock, Adrian H.; Lyne, Paul D.; Mulholland, Adrian J.; Nandra, Ankush; Richards, W. Graham
- Book ID
- 121272805
- Publisher
- American Chemical Society
- Year
- 1995
- Tongue
- English
- Weight
- 703 KB
- Volume
- 117
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
The procedure of combined semiempirical quantum mechanical (AM11 and molecular mechanical potential7 was used to study the nucleophilic addition of hydroxide to formaldehyde in solution. The gas phase AM1 potential surface is approximately 26 kcal/mol more exothermic than the corresponding ab initio
## Abstract Various quantum mechanical/molecular mechanical (QM/MM) geometry optimizations starting from an xβray crystal structure and from the snapshot structures of constrained molecular dynamics (MD) simulations have been performed to characterize two dynamically stable active site structures o