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Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks
[Image: see text] Various kinds of flexibility have been observed in metal–organic frameworks, which may originate from the topology of the material or the presence of flexible ligands. The construction of free energy profiles describing the full dynamical behavior along the phase transition path is...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2018
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6236469/ https://ncbi.nlm.nih.gov/pubmed/30336016 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00725 |
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