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Extending the Stochastic Titration CpHMD to CHARMM36m
[Image: see text] The impact of pH on proteins is significant but often neglected in molecular dynamics simulations. Constant-pH Molecular Dynamics (CpHMD) is the state-of-the-art methodology to deal with these effects. However, it still lacks widespread adoption by the scientific community. The sto...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9776569/ https://www.ncbi.nlm.nih.gov/pubmed/36190807 http://dx.doi.org/10.1021/acs.jpcb.2c04529 |