Water Hydrogen-Bond Dynamics around Amino Acids: The Key Role of Hydrophilic Hydrogen-Bond Acceptor Groups

2010 ◽  
Vol 114 (5) ◽  
pp. 2083-2089 ◽  
Author(s):  
Fabio Sterpone ◽  
Guillaume Stirnemann ◽  
James T. Hynes ◽  
Damien Laage
Keyword(s):  
Amino Acids ◽  
Hydrogen Bond ◽  
Hydrogen Bond Acceptor ◽  
Hydrogen Bond Dynamics ◽  
Water Hydrogen

On the potential role of the amino nitrogen atom as a hydrogen bond acceptor in macromolecules

1998 ◽  
Vol 279 (5) ◽  
pp. 1123-1136 ◽  
Author(s):  
Ben Luisi ◽  
Modesto Orozco ◽  
Jiri Sponer ◽  
Francisco J Luque ◽  
Zippora Shakked
Keyword(s):  
Hydrogen Bond ◽  
Nitrogen Atom ◽  
Potential Role ◽  
Amino Nitrogen ◽  
Hydrogen Bond Acceptor ◽  
Amino Nitrogen Atom

Water Hydrogen Bond Dynamics in Aqueous Solutions of Amphiphiles

2010 ◽  
Vol 114 (8) ◽  
pp. 3052-3059 ◽  
Author(s):  
Guillaume Stirnemann ◽  
James T. Hynes ◽  
Damien Laage
Keyword(s):  
Hydrogen Bond ◽  
Aqueous Solutions ◽  
Hydrogen Bond Dynamics ◽  
Water Hydrogen

scholarly journals Water in Hydration Shell of an Azide Ion: Structure and Dynamics of Solute-water Hydrogen Bonds and Vibrational Spectral Diffusion from First Principles Simulations At Supercritical Condition

2019 ◽  
Author(s):  
Anwesa Karmakar
Keyword(s):  
Hydrogen Bond ◽  
Hydration Shell ◽  
Solvation Shell ◽  
Spectral Diffusion ◽  
Supercritical Condition ◽  
Time Dependent ◽  
Dynamics Simulation ◽  
Azide Ion ◽  
Hydrogen Bond Dynamics ◽  
Water Hydrogen

<p>A series of ab initio MD simulations has been carried out for aqueous azide (N<sub>3</sub><sup>-</sup>) ion solutions at three different densities and at supercritical condition (673 K) using Car-Parrinello molecular dynamics simulation. The time dependent trajectories at three different densities have been used to analyze the hydrogen bond dynamics, residence dynamics, dangling OD bond dynamics and spectral diffusion and underlying connections between them. The time dependent frequency of both the OD and NN stretching mode has been calculated using the time series analysis of the wavelet method. The population correlation function approach has been used to compute the hydrogen bond dynamics, dangling OD bond and residence dynamics of the Sc-water both inside and outside the solvation shell of the ion. The faster hydrogen bond dynamics has been observed in the vicinity of the azide ion, however the calculated OD stretching frequency is found to show red shift in the vicinity of the azide ion indicative to the formation of stronger ion-water hydrogen bond even at the supercritical condition. The overall hydrogen bond dynamics at the supercritical condition was faster with respect to the aqueous azide ion solutions at the ambient condition.</p>

The Role of Hydrogen Bond Acceptor Groups in the Interaction of Substrates with Pdr5p, a Major Yeast Drug Transporter†

Biochemistry ◽  
2005 ◽  
Vol 44 (28) ◽  
pp. 9703-9713 ◽  
Author(s):  
Leanne Hanson ◽  
Leopold May ◽  
Pamela Tuma ◽  
James Keeven ◽  
Patrick Mehl ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Drug Transporter ◽  
Hydrogen Bond Acceptor
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