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Modified Hamiltonian in FEP Calculations for Reducing the Computational Cost of Electrostatic Interactions
[Image: see text] The free-energy perturbation (FEP) method predicts relative and absolute free-energy changes of biomolecules in solvation and binding with other molecules. FEP is, therefore, one of the most essential tools in in silico drug design. In conventional FEP, to smoothly connect two ther...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9199518/ https://www.ncbi.nlm.nih.gov/pubmed/35639709 http://dx.doi.org/10.1021/acs.jcim.1c01532 |