Efficient Conformational Sampling in Explicit Solvent Using a Hybrid Replica Exchange Molecular Dynamics Method

2012 ◽  
Vol 8 (2) ◽  
pp. 677-687 ◽  
Author(s):  
Sidhartha Chaudhury ◽  
Mark A. Olson ◽  
Gregory Tawa ◽  
Anders Wallqvist ◽  
Michael S. Lee
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Method ◽  
Replica Exchange ◽  
Conformational Sampling ◽  
Replica Exchange Molecular Dynamics ◽  
Explicit Solvent ◽  
Dynamics Method

Implementation of the replica-exchange molecular dynamics method for rigid bodies

2006 ◽  
Vol 106 (10) ◽  
pp. 2208-2213 ◽  
Author(s):  
A. A. Moskovsky ◽  
V. V. Vanovschi ◽  
S. S. Konyukhov ◽  
A. V. Nemukhin
Keyword(s):  
Molecular Dynamics ◽  
Rigid Bodies ◽  
Molecular Dynamics Method ◽  
Replica Exchange ◽  
Replica Exchange Molecular Dynamics ◽  
Dynamics Method
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