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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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Bibliografski detalji
Glavni autori: Greives, Nicholas, Zhou, Huan-Xiang
Format: Artigo
Jezik:Inglês
Izdano: American Institute of Physics 2012
Teme:
Online pristup: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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