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Exploring the Effectiveness of Binding Free Energy Calculations
Increasing the accuracy of the evaluation of ligand-binding energies is one of the most important tasks of current computational biology. Here we explore the accuracy of free energy perturbation (FEP) approaches by comparing the performance of a “regular” FEP method to the one using replica exchange...
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| Publicat a: | J Phys Chem B |
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| Autors principals: | , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2019
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7032235/ https://ncbi.nlm.nih.gov/pubmed/31560539 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.9b07593 |
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