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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Bibliographic Details
Published in:J Chem Theory Comput
Main Authors: Demuynck, Ruben, Wieme, Jelle, Rogge, Sven M. J., Dedecker, Karen D., Vanduyfhuys, Louis, Waroquier, Michel, Van Speybroeck, Veronique
Format: Artigo
Language:Inglês
Published: American Chemical Society 2018
Online Access: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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