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Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design
[Image: see text] Protein flexibility poses a major challenge in binding site identification. Several computational pocket detection methods that utilize small-molecule probes in molecular dynamics (MD) simulations have been developed to address this issue. Although they have proven hugely successfu...
Autores principales: | , , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2016
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5515508/ https://www.ncbi.nlm.nih.gov/pubmed/27532490 http://dx.doi.org/10.1021/acs.jpclett.6b01525 |