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Computing Conformational Free Energy Differences in Explicit Solvent: An Efficient Thermodynamic Cycle using an Auxiliary Potential and a Free Energy Functional Constructed from the End Points
Many biomolecules undergo conformational changes associated with allostery or ligand binding. Observing these changes in computer simulations is difficult if their timescales are long. These calculations can be accelerated by observing the transition on an auxiliary free energy surface with a simple...
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| Gepubliceerd in: | J Comput Chem |
|---|---|
| Hoofdauteurs: | , , , , |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
2016
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| Onderwerpen: | |
| Online toegang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5403615/ https://ncbi.nlm.nih.gov/pubmed/28008630 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24668 |
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