Simulating proteins at constant pH: An approach combining molecular dynamics and Monte Carlo simulation

2002 ◽  
Vol 47 (4) ◽  
pp. 469-480 ◽  
Author(s):  
Roland Bürgi ◽  
Peter A. Kollman ◽  
Wilfred F. van Gunsteren
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Constant Ph

Molecular Dynamics Simulations of Low Energy Displacement Cascades in Silicon.

1988 ◽  
Vol 128 ◽  
Author(s):  
A. M. Mazzone
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Silicon Crystal ◽  
Simulation Method ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Monte Carlo Simulation Method ◽  
Displacement Cascades ◽  
Dynamics Simulations

ABSTRACTDisplacement cascades formed in a silicon crystal by As+ and Si+ ions with energy in the range 50–500 eV are constructed with a molecular dynamics and a Monte Carlo simulation method. Conspicuous spike effects are observed with the molecular dynamics simulation.

Charge Distribution and Conformations of Weak Polyelectrolyte Chains in Poor Solvents

2008 ◽  
Vol 73 (4) ◽  
pp. 439-458 ◽  
Author(s):  
Peter Košovan ◽  
Zuzana Limpouchová ◽  
Karel Procházka
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Charge Distribution ◽  
The Other ◽  
Conformational Behavior ◽  
Local Degree ◽  
Simulation Techniques

In this work we study the effect of mobility of charges in annealed polyelectrolytes on their conformational behavior in poor solvents. A combination of molecular dynamics and Monte Carlo simulation techniques was used to take the dissociation into account. We investigated the relation between the conformation of the polyelectrolyte and the distribution of charges along the chain. The results suggest that in sufficiently poor solvents the local degree of charging differs significantly from the average. When a pearl-necklace conformation is formed, the degree of charging of the pearls is significantly lower than that of the strings. The redistribution of charges stabilizes the pearl-necklace conformation and enables the formation of asymmetric conformations with a single pearl at one chain end and a string at the other end.

A combined molecular dynamics and Monte Carlo simulation of the spatial distribution of energy deposition by proton beams in liquid water

2011 ◽  
Vol 56 (19) ◽  
pp. 6475-6493 ◽  
Author(s):  
Rafael Garcia-Molina ◽  
Isabel Abril ◽  
Santiago Heredia-Avalos ◽  
Ioanna Kyriakou ◽  
Dimitris Emfietzoglou
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Spatial Distribution ◽  
Liquid Water ◽  
Energy Deposition ◽  
Proton Beams
Sign in / Sign up

Export Citation Format

Share Document