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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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Bibliografiske detaljer
Udgivet i:Sci Rep
Main Authors: Wang, Kai, Long, Shiyang, Tian, Pu
Format: Artigo
Sprog:Inglês
Udgivet: Nature Publishing Group 2016
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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