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Accelerated flexible protein-ligand docking using Hamiltonian replica exchange with a repulsive biasing potential
A molecular dynamics replica exchange based method has been developed that allows rapid identification of putative ligand binding sites on the surface of biomolecules. The approach employs a set of ambiguity restraints in replica simulations between receptor and ligand that allow close contacts in t...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Public Library of Science
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5313199/ https://www.ncbi.nlm.nih.gov/pubmed/28207811 http://dx.doi.org/10.1371/journal.pone.0172072 |