scholarly journals Semiquantal molecular dynamics simulations of hydrogen-bond dynamics in liquid water using spherical gaussian wave packets

2012 ◽  
Vol 113 (3) ◽  
pp. 356-365 ◽  
Author(s):  
Junichi Ono ◽  
Kim Hyeon-Deuk ◽  
Koji Ando
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Wave Packets ◽  
Dynamics Simulations ◽  
Hydrogen Bond Dynamics ◽  
Gaussian Wave Packets

Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond

Langmuir ◽  
2017 ◽  
Vol 33 (42) ◽  
pp. 11543-11553 ◽  
Author(s):  
Li Li ◽  
Deshuai Yang ◽  
Trevor R. Fisher ◽  
Qi Qiao ◽  
Zhen Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Binary Mixtures ◽  
Dynamics Simulations

Viscosity of Liquid Water via Equilibrium Molecular Dynamics Simulations

2008 ◽  
pp. 351-361 ◽  
Author(s):  
Gerardo Delgado-Barrio ◽  
Rita Prosmiti ◽  
Pablo Villarreal ◽  
Gabriel Winter ◽  
Juan S. Medina ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Dynamics Simulations

scholarly journals The rupture mechanism of rubredoxin is more complex than previously thought

2020 ◽  
Vol 11 (23) ◽  
pp. 6036-6044
Author(s):  
Maximilian Scheurer ◽  
Andreas Dreuw ◽  
Martin Head-Gordon ◽  
Tim Stauch
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Strain Analysis ◽  
Rupture Force ◽  
Iron Sulfur ◽  
Hydrogen Bond Networks ◽  
Dynamics Simulations ◽  
Rupture Mechanism ◽  
Sulfur Bond

Using steered molecular dynamics simulations and strain analysis it is shown that, in contrast to previous assumptions, the experimentally found low rupture force of the iron–sulfur-bond in rubredoxin cannot be explained by hydrogen bond networks.

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