Developing machine learning potential for classical molecular dynamics simulation with superior phonon properties

2022 ◽  
Vol 202 ◽  
pp. 111012
Author(s):  
Zhiyong Wei ◽  
Cheng Zhang ◽  
Yajing Kan ◽  
Yan Zhang ◽  
Yunfei Chen
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Learning Potential ◽  
Classical Molecular Dynamics ◽  
Phonon Properties

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.

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