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Relative Binding Enthalpies from Molecular Dynamics Simulations Using a Direct Method

[Image: see text] The potential for reliably predicting relative binding enthalpies, ΔΔE, from a direct method utilizing molecular dynamics is examined for a system of three phosphotyrosyl peptides binding to a protein receptor, the Src SH2 domain. The binding enthalpies were calculated from the pot...

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Detalles Bibliográficos
Autores principales: Roy, Amitava, Hua, Duy P., Ward, Joshua M., Post, Carol Beth
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4095907/
https://www.ncbi.nlm.nih.gov/pubmed/25061444
http://dx.doi.org/10.1021/ct500200n