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Thermodynamics of camphor migration in cytochrome P450cam by atomistic simulations
Understanding the mechanisms of ligand binding to enzymes is of paramount importance for the design of new drugs. Here, we report on the use of a novel biased molecular dynamics (MD) methodology to study the mechanism of camphor binding to cytochrome P450cam. Microsecond-long MD simulations allowed...
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| Pubblicato in: | Sci Rep |
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| Autori principali: | , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
Nature Publishing Group UK
2017
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5552751/ https://ncbi.nlm.nih.gov/pubmed/28798338 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-017-07993-0 |
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