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HIV-1 protease flaps spontaneously close to the correct structure in simulations following manual placement of an inhibitor into the open state
[Image: see text] We report unrestrained, all-atom molecular dynamics simulations of HIV-1 protease (HIV-PR) with a continuum solvent model that reproducibly sample closing of the active site flaps following manual placement of a cyclic urea inhibitor into the substrate binding site of the open prot...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2006
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2555982/ https://ncbi.nlm.nih.gov/pubmed/16506755 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja058211x |
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