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Using Selectively Applied Accelerated Molecular Dynamics to Enhance Free Energy Calculations
Accelerated molecular dynamics (aMD) has been shown to enhance conformational space sampling relative to classical molecular dynamics; however, the exponential reweighting of aMD trajectories, which is necessary for the calculation of free energies relating to the classical system, is oftentimes pro...
| Autores principales: | , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2010
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2976571/ https://www.ncbi.nlm.nih.gov/pubmed/21072329 http://dx.doi.org/10.1021/ct100322t |