Calculation of the Potential of Mean Force for the Binding of Glucose to Benzene in Aqueous Solution
β Scribed by Palma, R.; Himmel, M. E.; Brady, J. W.
- Book ID
- 126785591
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 193 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0022-3654
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π SIMILAR VOLUMES
An essential problem in the theory of biopolymers concerns the effects of solvent on then thermodynarnic, structural, and dynamic properties [l] This is of particular importance because biopolymers contain many charged and polar groups which interact strongly wrth a polar solvent such as water Most
## Abstract We describe the implementation of an adaptive umbrella sampling method, making use of the weighted histogram analysis method, for computing multidimensional potential of mean force for chemical reaction in solution. The approach is illustrated by investigating the effect of aqueous solu