A study on dissociation of sII krypton hydrate and the effect of hydrocarbon guest molecules as stabilizer by molecular dynamics simulation

2017 ◽  
Vol 90 (11) ◽  
pp. 1128-1142 ◽  
Author(s):  
Pourya Reshadi ◽  
Hamid Modarress ◽  
Bahram Dabir ◽  
Sepideh Amjad-Iranagh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Guest Molecules

Molecular dynamics simulation study of cyclohexane guest molecules in the cyclohexane/thiourea inclusion compound

2000 ◽  
Vol 261 (1-2) ◽  
pp. 125-135 ◽  
Author(s):  
Jean-Christophe Soetens ◽  
Arnaud Desmedt ◽  
François Guillaume ◽  
Kenneth D.M. Harris
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Inclusion Compound ◽  
Dynamics Simulation ◽  
Guest Molecules

Molecular dynamics simulation studies of hyperbranched polyglycerols and their encapsulation behaviors of small drug molecules

2016 ◽  
Vol 18 (32) ◽  
pp. 22446-22457 ◽  
Author(s):  
Chunyang Yu ◽  
Li Ma ◽  
Ke Li ◽  
Shanlong Li ◽  
Yannan Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Guest Molecules ◽  
Drug Molecules

Computer simulation could disclose more details about the conformations of HPGs and their encapsulation behaviors of guest molecules.

Synergistic host–guest hydrophobic and hydrogen bonding interactions in the complexation between endo-functionalized molecular tube and strongly hydrophilic guest molecules in aqueous solution

2018 ◽  
Vol 20 (24) ◽  
pp. 16540-16550 ◽  
Author(s):  
Rabindranath Paul ◽  
Sandip Paul
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Guest Molecules ◽  
Hydrogen Bonding Interactions ◽  
Molecular Tube

Molecular dynamics simulation study of the recognition of hydrophilic molecules by an endo-functionalized molecular tube in aqueous solution.

Sign in / Sign up

Export Citation Format

Share Document