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Configurational space discretization and free energy calculation in complex molecular systems
We sought to design a free energy calculation scheme with the hope of saving cost for generating dynamical information that is inherent in trajectories. We demonstrated that snapshots in a converged trajectory set are associated with implicit conformers that have invariant statistical weight distrib...
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| Udgivet i: | Sci Rep |
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| Main Authors: | , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
Nature Publishing Group
2016
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4790156/ https://ncbi.nlm.nih.gov/pubmed/26974524 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep22217 |
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