scholarly journals Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study

2021 ◽  
Vol 528 ◽  
pp. 112842
Author(s):  
Máté Erdős ◽  
Michalis Frangou ◽  
Thijs J.H. Vlugt ◽  
Othonas A. Moultos
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Inclusion Complex ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Dynamics Simulation

Molecular dynamics simulation study of distribution and dynamics of aqueous solutions of uranyl ions: the effect of varying temperature and concentration

2015 ◽  
Vol 17 (41) ◽  
pp. 27840-27850 ◽  
Author(s):  
Manish Chopra ◽  
Niharendu Choudhury
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Uranyl Ions ◽  
Orientational Distribution ◽  
Dynamics Simulations

Orientational distribution and dynamics of aqueous solutions of uranyl ions are studied at different concentrations and temperatures using molecular dynamics simulations.

Dynamics of actinyl ions in water: a molecular dynamics simulation study

2014 ◽  
Vol 16 (17) ◽  
pp. 8060-8069 ◽  
Author(s):  
Surya Prakash Tiwari ◽  
Neeraj Rai ◽  
Edward J. Maginn
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Separation Processes

The dynamics of actinyl ions (AnO2n+) in aqueous solutions is important not only for the design of advanced separation processes but also for understanding the fate of actinides in the environment.

Protonation-modulated localization of excess electrons in histidine aqueous solutions revealed by ab initio molecular dynamics simulations: anion-centered versus cation-centered localization

2017 ◽  
Vol 19 (21) ◽  
pp. 13807-13818
Author(s):  
Liang Gao ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Excess Electrons ◽  
Dynamics Simulations

In this work, we present an ab initio molecular dynamics simulation study on the interaction of an excess electron (EE) with histidine in its aqueous solution.

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