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Large-scale molecular dynamics simulation: Effect of polarization on thrombin-ligand binding energy
Molecular dynamics (MD) simulations lasting 500 ns were performed in explicit water to investigate the effect of polarization on the binding of ligands to human α-thrombin based on the standard nonpolarizable AMBER force field and the quantum-derived polarized protein-specific charge (PPC). The PPC...
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| Publicado en: | Sci Rep |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
Nature Publishing Group
2016
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4979035/ https://ncbi.nlm.nih.gov/pubmed/27507430 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep31488 |
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