We present a comparison of four free energy calculation methods: Ε½ . Ε½ . thermodynamic integration TI ; traditional free energy perturbation FEP ; Ε½ . Bennett's acceptance ratio method IPS ; and a method that is related to an Ε½ . implementation of the WHAM method CRS . The theoretical bases of the
Empirical free energy calculations: a blind test and further improvements to the method
β Scribed by Jiri Novotny; Robert E. Bruccoleri; Malcolm Davis; Kim A. Sharp
- Book ID
- 117979569
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 381 KB
- Volume
- 268
- Category
- Article
- ISSN
- 0022-2836
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## Abstract The standard parameterization of the Linear Interaction Energy (LIE) method has been applied with quite good results to reproduce the experimental absolute binding free energies for several proteinβligand systems. However, we found that this parameterization failed to reproduce the expe
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