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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Detalles Bibliográficos
Autores principales: Duan, Li L., Feng, Guo Q., Zhang, Qing G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4979035/
https://www.ncbi.nlm.nih.gov/pubmed/27507430
http://dx.doi.org/10.1038/srep31488

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4979035/
https://www.ncbi.nlm.nih.gov/pubmed/27507430
http://dx.doi.org/10.1038/srep31488

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