pmx: Automated protein structure and topology generation for alchemical perturbations

Computational protein design requires methods to accurately estimate free energy changes in protein stability or binding upon an amino acid mutation. From the different approaches available, molecular dynamics-based alchemical free energy calculations are unique in their accuracy and solid theoretic...

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Detalles Bibliográficos
Autores principales: Gapsys, Vytautas, Michielssens, Servaas, Seeliger, Daniel, de Groot, Bert L
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BlackWell Publishing Ltd 2015
Materias:
Software News and Updates
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4365728/
https://www.ncbi.nlm.nih.gov/pubmed/25487359
http://dx.doi.org/10.1002/jcc.23804

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4365728/
https://www.ncbi.nlm.nih.gov/pubmed/25487359
http://dx.doi.org/10.1002/jcc.23804

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