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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...
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| Publicat a: | PLoS One |
|---|---|
| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Public Library of Science
2017
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5313199/ https://ncbi.nlm.nih.gov/pubmed/28207811 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0172072 |
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