Use of Locally Enhanced Sampling in Free Energy Calculations: Testing and Application to the α → β Anomerization of Glucose
Author:
Affiliation:
1. Contribution from the Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94148-0446
Publisher
American Chemical Society (ACS)
Subject
Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis
Link
https://pubs.acs.org/doi/pdf/10.1021/ja972457n
Reference59 articles.
1. Two-dimensional NMR spectral study of the tautomeric equilibria ofD-fructose and related compounds
2. Conformational analysis in carbohydrate chemistry. I. Conformational free energies. The conformations and α : β ratios of aldopyranoses in aqueous solution
3. Ab Initio computed molecular structures and energies of the conformers of glucose
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