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BDflex: A method for efficient treatment of molecular flexibility in calculating protein-ligand binding rate constants from Brownian dynamics simulations
A method developed by Northrup [J. Chem. Phys. 80, 1517 (1984)]10.1063/1.446900 for calculating protein-ligand binding rate constants (k(a)) from Brownian dynamics (BD) simulations has been widely used for rigid molecules. Application to flexible molecules is limited by the formidable computational...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2012
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3477184/ https://ncbi.nlm.nih.gov/pubmed/23039617 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4756913 |
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