Replica Exchange Molecular Dynamics Simulations of Coarse-grained Proteins in Implicit Solvent

2009 ◽  
Vol 113 (1) ◽  
pp. 267-274 ◽  
Author(s):  
Yassmine Chebaro ◽  
Xiao Dong ◽  
Rozita Laghaei ◽  
Philippe Derreumaux ◽  
Normand Mousseau
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Replica Exchange ◽  
Implicit Solvent ◽  
Replica Exchange Molecular Dynamics ◽  
Dynamics Simulations

Replica Exchange Molecular Dynamics Simulations of Coarse-Grained Polymethylmethacrylate Chains

2013 ◽  
Vol 668 ◽  
pp. 199-202
Author(s):  
Bo Du ◽  
Zi Lu Wang ◽  
Xue Hao He
Keyword(s):  
Molecular Dynamics ◽  
Melting Point ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Replica Exchange ◽  
Inversion Method ◽  
Replica Exchange Molecular Dynamics ◽  
Coarse Grained Model ◽  
Experimental Values ◽  
Dynamics Simulations

Replica exchange molecular dynamics simulations of coarse-grained poly- methylmethacrylate(PMMA) chains are performed. The coarse-grained force field for PMMA is developed based on the Iterative Boltzmann Inversion method. The proposed coarse-grained model, successfully reproduced the properties of the polymer melts (especially the melting point) obtained from atomistic simulations /experimental values, opens the door to the determination of the melting point of larger polymers.

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