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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Vydáno v:J Chem Theory Comput
Hlavní autoři: Demuynck, Ruben, Rogge, Sven M. J., Vanduyfhuys, Louis, Wieme, Jelle, Waroquier, Michel, Van Speybroeck, Veronique
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2017
On-line přístup: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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