Massive replica exchange Monte Carlo algorithm: a tool to access high pressure thermodynamics of hard systems

2018 ◽  
Vol 20 (43) ◽  
pp. 27490-27500 ◽  
Author(s):  
Eduardo Basurto ◽  
Catalina Haro-Pérez ◽  
Carlos A. Vargas ◽  
Gerardo Odriozola
Keyword(s):  
High Pressure ◽  
Monte Carlo ◽  
High Pressures ◽  
Monte Carlo Algorithm ◽  
Replica Exchange ◽  
Circular Cavity ◽  
Optimal Packing ◽  
Replica Exchange Monte Carlo

Pressure increases with the replica index, so that the size of the circular cavity decreases. Hence, the system is ordered by the replica index. At high pressures an optimal packing is produced.

scholarly journals In Silico Generation of Peptides by Replica Exchange Monte Carlo: Docking-Based Optimization of Maltose-Binding-Protein Ligands

PLoS ONE ◽  
2015 ◽  
Vol 10 (8) ◽  
pp. e0133571 ◽  
Author(s):  
Anna Russo ◽  
Pasqualina Liana Scognamiglio ◽  
Rolando Pablo Hong Enriquez ◽  
Carlo Santambrogio ◽  
Rita Grandori ◽  
...  
Keyword(s):  
Monte Carlo ◽  
In Silico ◽  
Binding Protein ◽  
Maltose Binding Protein ◽  
Replica Exchange ◽  
Protein Ligands ◽  
Replica Exchange Monte Carlo
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