Reduced Point Charge Models of Proteins: Effect of Protein–Water Interactions in Molecular Dynamics Simulations of Ubiquitin Systems

2017 ◽  
Vol 121 (42) ◽  
pp. 9771-9784 ◽  
Author(s):  
Laurence Leherte ◽  
Daniel P. Vercauteren
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Point Charge ◽  
Point Charge Models ◽  
Dynamics Simulations

Possibility of making aerophobic surfaces by nanoprotrusions: an investigation of atomic-scale friction of the air–solid interfaces

2021 ◽  
Author(s):  
Omid Bavi ◽  
Farhad Ghadak
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Triple Point ◽  
Point Charge ◽  
Solid Surfaces ◽  
Atomic Scale ◽  
Atomic Interaction ◽  
Mass Model ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations

Employing a triple point charge/mass model for air molecules, the atomic interaction of airflow/solid surfaces has been evaluated using all-atom, non-equilibrium molecular dynamics simulations.

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