Computationally Efficient and Accurate Enantioselectivity Modeling by Clusters of Molecular Dynamics Simulations

2014 ◽  
Vol 54 (7) ◽  
pp. 2079-2092 ◽  
Author(s):  
Hein J. Wijma ◽  
Siewert J. Marrink ◽  
Dick B. Janssen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Computationally Efficient ◽  
Dynamics Simulations

Graphene mechanics: I. Efficient first principles based Morse potential

2014 ◽  
Vol 16 (24) ◽  
pp. 12591-12598 ◽  
Author(s):  
Bogdan I. Costescu ◽  
Ilona B. Baldus ◽  
Frauke Gräter
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Morse Potential ◽  
Mechanical Deformation ◽  
Computationally Efficient ◽  
Pairwise Potential ◽  
Dynamics Simulations ◽  
Mixed Systems

We present a computationally efficient pairwise potential for use in molecular dynamics simulations of large graphene or carbon nanotube systems, in particular those under mechanical deformation, and also for mixed systems including biomolecules.

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