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Human Butyrylcholinesterase-Cocaine Binding Pathway and Free Energy Profiles by Molecular Dynamics and Potential of Mean Force Simulations
In the present study, we have performed combined molecular dynamics (MD) and potential of mean force (PMF) simulations to determine the enzyme-substrate (ES) binding pathway and the corresponding free energy profiles for wild-type butyrylcholinesterase (BChE) binding with (−)/(+)-cocaine and for the...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3179575/ https://ncbi.nlm.nih.gov/pubmed/21902185 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp2047807 |
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