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Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation

The calculation of binding free energies of charged species to a target molecule is a frequently encountered problem in molecular dynamics studies of (bio-)chemical thermodynamics. Many important endogenous receptor-binding molecules, enzyme substrates, or drug molecules have a nonzero net charge. A...

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Detalles Bibliográficos
Autores principales: Reif, Maria M, Oostenbrink, Chris
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BlackWell Publishing Ltd 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4237198/
https://www.ncbi.nlm.nih.gov/pubmed/24249099
http://dx.doi.org/10.1002/jcc.23490