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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2014
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| 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 |