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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...
Αποθηκεύτηκε σε:
| Κύριοι συγγραφείς: | , |
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| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
American Chemical Society
2010
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| Διαθέσιμο Online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2976571/ https://ncbi.nlm.nih.gov/pubmed/21072329 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100322t |
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