scholarly journals Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks

2018 ◽  
Vol 14 (11) ◽  
pp. 5511-5526 ◽  
Author(s):  
Ruben Demuynck ◽  
Jelle Wieme ◽  
Sven M. J. Rogge ◽  
Karen D. Dedecker ◽  
Louis Vanduyfhuys ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Metal Organic Frameworks ◽  
Structural Transformations ◽  
Collective Variables ◽  
Metal Organic ◽  
Flexible Metal ◽  
Dynamics Simulations

Simulation of metal–organic framework self-assembly

2015 ◽  
Vol 17 (14) ◽  
pp. 8649-8652 ◽  
Author(s):  
Makoto Yoneya ◽  
Seiji Tsuzuki ◽  
Masaru Aoyagi
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Spontaneous Growth ◽  
Metal Organic ◽  
Initial Placement ◽  
Dynamics Simulations

Spontaneous growth of metal–organic frameworks (MOFs) composed of metal ions and 4,4′-bipyridine ligands was successfully demonstrated by molecular dynamics simulations, starting from a random initial placement of the metals and the ligands.

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