A Molecular Dynamics and Quantum Mechanics Analysis of the Effect of DMSO on Enzyme Structure and Dynamics: Subtilisin
β Scribed by Zheng, Ya-Jun; Ornstein, Rick L.
- Book ID
- 120712036
- Publisher
- American Chemical Society
- Year
- 1996
- Tongue
- English
- Weight
- 234 KB
- Volume
- 118
- Category
- Article
- ISSN
- 0002-7863
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## Abstract An __ab initio__ quantum mechanical charge field molecular dynamics simulation was carried out for one methanol molecule in water to analyze the structure and dynamics of hydrophobic and hydrophilic groups. It is found that water molecules around the methyl group form a cageβlike struct
has been validated by predicting novel structures and subsequently verifying the predictions by X-ray structure determination. The force field has been useful in relating details of the structures of alkylcobalamins to the lability of the Co -C bond towards bond homolysis, probing the conformational