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...

Descripción completa

Detalles Bibliográficos
Autores principales: Sequeira, João G. N., Rodrigues, Filipe E. P., Silva, Telmo G. D., Reis, Pedro B. P. S., Machuqueiro, Miguel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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

Internet

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

Ejemplares similares