Molecular Dynamics simulation of organic materials: Structure, potentials and the MiCMoS computer platform

CrystEngComm ◽  
2022 ◽  
Author(s):  
Angelo Gavezzotti ◽  
Leonardo Lo Presti ◽  
Silvia Rizzato
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structure Determination ◽  
Organic Materials ◽  
Single Point ◽  
Lattice Energy ◽  
Dynamics Simulation ◽  
Organic Crystals ◽  
X Ray ◽  
Point Lattice

The science of organic crystals and materials has seen in a few decades a spectacular improvement from months to minutes for an X-ray structure determination and from single-point lattice energy...

Replica-exchange molecular dynamics simulation of diffracted X-ray tracking

2007 ◽  
Vol 33 (1-2) ◽  
pp. 97-102 ◽  
Author(s):  
Y. Kawashima ◽  
Y. C. Sasaki ◽  
Y. Sugita ◽  
T. Yoda ◽  
Y. Okamoto
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Replica Exchange ◽  
Replica Exchange Molecular Dynamics ◽  
X Ray

scholarly journals Multiple binding modes of a small molecule to human Keap1 revealed by X-ray crystallography and molecular dynamics simulation

FEBS Open Bio ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 557-570 ◽  
Author(s):  
Mikiya Satoh ◽  
Hajime Saburi ◽  
Tomoyuki Tanaka ◽  
Yoshinori Matsuura ◽  
Hisashi Naitow ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Small Molecule ◽  
Dynamics Simulation ◽  
Binding Modes ◽  
X Ray ◽  
X Ray Crystallography ◽  
Multiple Binding
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