Hydrogen-Bonding Interactions at the Vapor/Water Interface Investigated by Vibrational Sum-Frequency Spectroscopy of HOD/H2O/D2O Mixtures and Molecular Dynamics Simulations

2003 ◽  
Vol 107 (2) ◽  
pp. 546-556 ◽  
Author(s):  
Elizabeth A. Raymond ◽  
Teresa L. Tarbuck ◽  
Mac G. Brown ◽  
Geraldine L. Richmond
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulations ◽  
Water Interface ◽  
Sum Frequency ◽  
Hydrogen Bonding Interactions ◽  
Sum Frequency Spectroscopy ◽  
Vibrational Sum Frequency Spectroscopy ◽  
Dynamics Simulations

scholarly journals Binding selectivity of inhibitors toward the first over the second bromodomain of BRD4: theoretical insights from free energy calculations and multiple short molecular dynamics simulations

RSC Advances ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 745-759
Author(s):  
Yan Wang ◽  
Shiliang Wu ◽  
Lifei Wang ◽  
Zhiyong Yang ◽  
Juan Zhao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculations ◽  
Binding Selectivity ◽  
Energy Calculations ◽  
Hydrogen Bonding Interactions ◽  
Dynamics Simulations

Hydrogen bonding interactions of waters with BD1/BD2 and inhibitors play significant roles in inhibitor bindings.

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