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Protocols Utilizing Constant pH Molecular Dynamics to Compute pH-Dependent Binding Free Energies
[Image: see text] In protein–ligand binding, the electrostatic environments of the two binding partners may vary significantly in bound and unbound states, which may lead to protonation changes upon binding. In cases where ligand binding results in a net uptake or release of protons, the free energy...
Guardado en:
| Publicado en: | J Phys Chem B |
|---|---|
| Autores principales: | , , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
American Chemical
Society
2014
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| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4306499/ https://ncbi.nlm.nih.gov/pubmed/25134690 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp505777n |
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