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Guidelines for the analysis of free energy calculations

Free energy calculations based on molecular dynamics (MD) simulations show considerable promise for applications ranging from drug discovery to prediction of physical properties and structure-function studies. But these calculations are still difficult and tedious to analyze, and best practices for...

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Bibliografiske detaljer
Udgivet i:J Comput Aided Mol Des
Main Authors: Klimovich, Pavel V., Shirts, Michael R., Mobley, David L.
Format: Artigo
Sprog:Inglês
Udgivet: 2015
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4420631/
https://ncbi.nlm.nih.gov/pubmed/25808134
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-015-9840-9
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