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Binding Free Energy and Extraction Selectivity Calculations of Anisole and Phenanthroline Spherands

✍ Scribed by Vacek, Jaroslav; Kollman, Peter A.


Book ID
121250586
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
108 KB
Volume
103
Category
Article
ISSN
1089-5639

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Free energy perturbation and molecular d
✍ Matteo Pappalardo; Danilo Milardi; Domenico M. Grasso; Carmelo La Rosa πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 184 KB

## Abstract Free energy perturbation/molecular dynamics simulations have been carried out on copper/azurin systems calculating the binding affinities of copper (II) ion to azurin either in the native or in the unfolded state. In order to test the validity of the strategy adopted for the calculation