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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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| Veröffentlicht in: | J Comput Aided Mol Des |
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| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2015
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| Schlagworte: | |
| Online Zugang: | 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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