scholarly journals On the calculation of equilibrium thermodynamic properties from molecular dynamics

2016 ◽  
Vol 18 (44) ◽  
pp. 30236-30240 ◽  
Author(s):  
Peter V. Coveney ◽  
Shunzhou Wan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Thermodynamic Properties ◽  
Dynamics Simulation ◽  
Equilibrium Thermodynamic ◽  
Ensemble Simulations ◽  
Classical Molecular Dynamics ◽  
Macroscopic Properties

We explain the necessity of performing ensemble simulations to compute macroscopic properties in classical molecular dynamics simulation.

Influence of the size and charge of gold nanoclusters on complexation with siRNA: a molecular dynamics simulation study

2015 ◽  
Vol 17 (45) ◽  
pp. 30307-30317 ◽  
Author(s):  
Sathish Kumar Mudedla ◽  
Ettayapuram Ramaprasad Azhagiya Singam ◽  
Kanagasabai Balamurugan ◽  
Venkatesan Subramanian
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Gold Nanoclusters ◽  
Dynamics Simulation ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
Positively Charged

The complexation of siRNA with positively charged gold nanoclusters has been studied using classical molecular dynamics simulations.

Molecular Dynamics Simulation of Thermodynamic Properties for CO2/Ionic Liquid Systems

2009 ◽  
Vol 25 (11) ◽  
pp. 2291-2295
Author(s):  
WANG Wei-Bin ◽  
◽  
◽  
YIN Jian-Zhong ◽  
SUN Li-Hua ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Thermodynamic Properties ◽  
Dynamics Simulation ◽  
Liquid Systems
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