scholarly journals Constant pH Replica Exchange Molecular Dynamics in Biomolecules Using a Discrete Protonation Model

2010 ◽  
Vol 6 (4) ◽  
pp. 1401-1412 ◽  
Author(s):  
Yilin Meng ◽  
Adrian E. Roitberg
Keyword(s):  
Molecular Dynamics ◽  
Replica Exchange ◽  
Replica Exchange Molecular Dynamics ◽  
Constant Ph

scholarly journals Redox potential replica exchange molecular dynamics at constant pH in AMBER: Implementation and validation

2018 ◽  
Vol 149 (7) ◽  
pp. 072338 ◽  
Author(s):  
Vinícius Wilian D. Cruzeiro ◽  
Marcos S. Amaral ◽  
Adrian E. Roitberg
Keyword(s):  
Molecular Dynamics ◽  
Redox Potential ◽  
Replica Exchange ◽  
Replica Exchange Molecular Dynamics ◽  
Constant Ph

Solution Study of Engineered Quartz Binding Peptides Using Replica Exchange Molecular Dynamics

2010 ◽  
Vol 11 (12) ◽  
pp. 3266-3274 ◽  
Author(s):  
Rebecca Notman ◽  
E. Emre Oren ◽  
Candan Tamerler ◽  
Mehmet Sarikaya ◽  
Ram Samudrala ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Replica Exchange ◽  
Replica Exchange Molecular Dynamics ◽  
Solution Study ◽  
Binding Peptides

Coarse kMC-based replica exchange algorithms for the accelerated simulation of protein folding in explicit solvent

2016 ◽  
Vol 18 (18) ◽  
pp. 13052-13065 ◽  
Author(s):  
Emanuel K. Peter ◽  
Joan-Emma Shea ◽  
Igor V. Pivkin
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Protein Folding ◽  
Kinetic Monte Carlo ◽  
Replica Exchange ◽  
Replica Exchange Molecular Dynamics ◽  
Accelerated Simulation ◽  
Explicit Solvent ◽  
Exchange Algorithms

In this paper, we present a coarse replica exchange molecular dynamics (REMD) approach, based on kinetic Monte Carlo (kMC).

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