The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study

2010 ◽  
Vol 17 (10) ◽  
pp. 2485-2490 ◽  
Author(s):  
Maria Cristina Donnamaria ◽  
Juan Roberto de Xammar Oro
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Hydrogen Bonds ◽  
Acetylsalicylic Acid ◽  
Simulation Study ◽  
Dynamics Simulation

Solution behaviour of poly(N-isopropylacrylamide) stereoisomers in water: a molecular dynamics simulation study

2017 ◽  
Vol 19 (19) ◽  
pp. 11892-11903 ◽  
Author(s):  
G. Paradossi ◽  
E. Chiessi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Atomistic Simulations ◽  
Solution Behaviour

Atomistic simulations disclose the key role of the cooperative hydration in the tacticity-dependent hydrophobicity of poly(N-isopropylacrylamide).

scholarly journals Influence on ferric chloride aqueous solution caused by external electrostatic field: a molecular dynamics simulation study

RSC Advances ◽  
2018 ◽  
Vol 8 (68) ◽  
pp. 38706-38714 ◽  
Author(s):  
Shi Zhibo ◽  
Li Liyi ◽  
Han Yong ◽  
Bai Jie
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Ferric Chloride ◽  
Electrostatic Field ◽  
Simulation Study ◽  
Dynamic Properties ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Electrostatic Fields

A detailed analysis of structural properties and dynamic properties of ferric chloride aqueous solution under external electrostatic fields with different intensities was performed by molecular dynamics (MD) simulations.

The influence of a type III antifreeze protein and its mutants on methane hydrate adsorption–inhibition: a molecular dynamics simulation study

2019 ◽  
Vol 21 (39) ◽  
pp. 21836-21846 ◽  
Author(s):  
Mitra Maddah ◽  
Mina Maddah ◽  
Kiana Peyvandi
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Molecular Dynamics Simulation ◽  
Hydrogen Bonds ◽  
Simulation Study ◽  
Methane Hydrate ◽  
Hydrophobic Interactions ◽  
Dynamics Simulation ◽  
Antifreeze Activity ◽  
Adsorption Inhibition

Antifreeze proteins inhibit hydrate growth by hydrophobic interactions in cooperation with hydrogen bonds. Mutation of three polar amino acids (Asn14, Thr18, and Gln44) elucidates the molecular mechanism of AFP III antifreeze activity.

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