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Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations
[Image: see text] In order to reliably predict and understand the breathing behavior of highly flexible metal–organic frameworks from thermodynamic considerations, an accurate estimation of the free energy difference between their different metastable states is a prerequisite. Herein, a variety of f...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2017
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5729547/ https://ncbi.nlm.nih.gov/pubmed/29131647 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b01014 |
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