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An experimentally guided umbrella sampling protocol for biomolecules
We present a simple method for utilizing experimental data to improve the efficiency of numerical calculations of free energy profiles from molecular dynamics simulations. The method involves umbrella sampling simulations with restraining potentials based on a known approximate estimate of the free...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2008
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2736582/ https://ncbi.nlm.nih.gov/pubmed/19044944 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2976440 |
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