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Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulations
BACKGROUND: Free energy simulations are an important tool in the arsenal of computational biophysics, allowing the calculation of thermodynamic properties of binding or enzymatic reactions. This paper introduces methods to increase the accuracy and precision of free energy calculations by calculatin...
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| Veröffentlicht in: | Biochim Biophys Acta |
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| Hauptverfasser: | , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2014
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4339525/ https://ncbi.nlm.nih.gov/pubmed/25218695 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bbagen.2014.09.001 |
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