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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
BlackWell Publishing Ltd
2015
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| Materias: | |
| 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 |