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Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation
[Image: see text] Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of...
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| Main Authors: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2014
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4095935/ https://ncbi.nlm.nih.gov/pubmed/25061441 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500090q |
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