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Computing free energies of protein conformations from explicit solvent simulations
We report a fully general technique addressing a long standing challenge of calculating conformational free energy differences between various states of a polymer chain from simulations using explicit solvent force fields. The main feature of our method is a special mapping variable, a path coordina...
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| Veröffentlicht in: | Methods |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2010
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4823816/ https://ncbi.nlm.nih.gov/pubmed/20493264 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.ymeth.2010.05.003 |
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