scholarly journals Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics

2010 ◽  
Vol 6 (3) ◽  
pp. 890-909 ◽  
Author(s):  
Adam Liwo ◽  
Stanisław Ołdziej ◽  
Cezary Czaplewski ◽  
Dana S. Kleinerman ◽  
Philip Blood ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Protein Structure ◽  
Force Field ◽  
Parallel Systems ◽  
Coarse Grained ◽  
Massively Parallel ◽  
Structure Dynamics ◽  
Massively Parallel Systems

scholarly journals Molecular dynamics simulation of imidazolium CnMIM-BF4 ionic liquids using a coarse grained force-field

2020 ◽  
Vol 22 (3) ◽  
pp. 1682-1692 ◽  
Author(s):  
Oscar Y. Fajardo ◽  
Silvia Di Lecce ◽  
Fernando Bresme
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Force Field ◽  
Interfacial Properties ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Structure Dynamics

A Coarse Grained (CG) model to investigate the structure, dynamics and interfacial properties of the [C2–8MIM][BF4] family of ionic liquids is proposed.

scholarly journals A Generic Force Field for Simulating Native Protein Structures Using Dissipative Particle Dynamics

Soft Matter ◽  
2021 ◽  
Author(s):  
Rakesh K Vaiwala ◽  
Ganapathy Ayappa
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Dissipative Particle Dynamics ◽  
Protein Structures ◽  
Particle Dynamics ◽  
Coarse Grained ◽  
Native Protein ◽  
Dynamics Simulations

A coarse-grained force field for molecular dynamics simulations of native structures of proteins in a dissipative particle dynamics (DPD) framework is developed. The parameters for bonded interactions are derived by...

Local diagnosis in massively parallel systems

1997 ◽  
Vol 23 (6) ◽  
pp. 721-731 ◽  
Author(s):  
Roman Trobec ◽  
Izidor Jerebic
Keyword(s):  
Parallel Systems ◽  
Massively Parallel ◽  
Massively Parallel Systems
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