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Gated Binding of Ligands to HIV-1 Protease: Brownian Dynamics Simulations in a Coarse-Grained Model

The internal motions of proteins may serve as a “gate” in some systems, which controls ligand-protein association. This study applies Brownian dynamics simulations in a coarse-grained model to study the gated association rate constants of HIV-1 proteases and drugs. The computed gated association rat...

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Hlavní autoři: Chang, Chia-En, Shen, Tongye, Trylska, Joanna, Tozzini, Valentina, McCammon, J. Andrew
Médium: Artigo
Jazyk:Inglês
Vydáno: Biophysical Society 2006
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On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC1459512/
https://ncbi.nlm.nih.gov/pubmed/16533835
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.105.074575
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