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Quantum and Molecular Dynamics Study for Binding of Macrocyclic Inhibitors to Human α-Thrombin
Molecular dynamics simulations followed by quantum mechanical calculation and Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) analysis have been carried out to study binding of proline- and pyrazinone-based macrocyclic inhibitors (L86 and T76) to human α-thrombin. Detailed binding inter...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Biophysical Society
2007
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1877793/ https://ncbi.nlm.nih.gov/pubmed/17384076 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.106.099150 |
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