scholarly journals Structure of a uranyl peroxo complex in aqueous solution from first-principles molecular dynamics simulations

2014 ◽  
Vol 43 (29) ◽  
pp. 11129-11137 ◽  
Author(s):  
Michael Bühl ◽  
Nicolas Sieffert ◽  
Georges Wipff
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Peroxo Complex ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

First Principles Simulations of Glucose in Aqueous Solution

1997 ◽  
Vol 489 ◽  
Author(s):  
C. Molteni ◽  
M. Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Water Structure ◽  
Microscopic Description ◽  
Biologically Relevant ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

AbstractWe present an application of first principles molecular dynamics simulations, based on the Car-Parrinello method, to the study of the properties of glucose in aqueous solution. By treating both solute and solvent quantum-mechanically, we provide a reliable description of the hydrogen bonds, which determine the water structure around the glucose. These results show the power of our technique in describing biologically relevant problems, where an accurate microscopic description is essential.

Sign in / Sign up

Export Citation Format

Share Document