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Cocaine Esterase-Cocaine Binding Process and the Free Energy Profiles by Molecular Dynamics and Potential of Mean Force Simulations
The combined molecular dynamics (MD) and potential of mean force (PMF) simulations have been performed to determine the free energy profiles for the binding process of (−)-cocaine interacting with wild-type cocaine esterase (CocE) and its mutants (T172R/G173Q and L119A/L169K/G173Q). According to the...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3305836/ https://ncbi.nlm.nih.gov/pubmed/22385120 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp2111605 |
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