Combination of the Replica-Exchange Monte Carlo Method and the Reference Interaction Site Model Theory for Simulating a Peptide Molecule in Aqueous Solution

2004 ◽  
Vol 108 (49) ◽  
pp. 19002-19012 ◽  
Author(s):  
Ayori Mitsutake ◽  
Masahiro Kinoshita ◽  
Yuko Okamoto ◽  
Fumio Hirata
Keyword(s):  
Aqueous Solution ◽  
Monte Carlo ◽  
Monte Carlo Method ◽  
Model Theory ◽  
Replica Exchange ◽  
Interaction Site ◽  
Site Model ◽  
Peptide Molecule ◽  
Replica Exchange Monte Carlo ◽  
Reference Interaction Site

scholarly journals Early stages of aggregation in fluid mixtures of dimers and spheres: a theoretical and simulation study

2021 ◽  
Author(s):  
Gianmarco Munao ◽  
Santi Prestipino ◽  
Dino Costa
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Simple Model ◽  
Simulation Study ◽  
Interaction Site ◽  
Molecular Fluids ◽  
Fluid Mixtures ◽  
Site Model ◽  
Early Stages ◽  
Reference Interaction Site

We use Monte Carlo simulation and the Reference Interaction Site Model (RISM) theory of molecular fluids to investigate a simple model of colloidal mixture consisting of dimers, made up of...

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