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Mimicking titration experiments with MD simulations: A protocol for the investigation of pH-dependent effects on proteins
Protein structure and function are highly dependent on the environmental pH. However, the temporal or spatial resolution of experimental approaches hampers direct observation of pH-induced conformational changes at the atomic level. Molecular dynamics (MD) simulation strategies (e.g. constant pH MD)...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4776130/ https://www.ncbi.nlm.nih.gov/pubmed/26936826 http://dx.doi.org/10.1038/srep22523 |