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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...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Cyhoeddwyd yn:J Comput Chem
Prif Awduron: Gapsys, Vytautas, Michielssens, Servaas, Seeliger, Daniel, de Groot, Bert L
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: BlackWell Publishing Ltd 2015
Pynciau:
Mynediad Ar-lein:https://ncbi.nlm.nih.gov/pmc/articles/PMC4365728/
https://ncbi.nlm.nih.gov/pubmed/25487359
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23804
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