Two-Dimensional Wang–Landau Algorithm for Osmotic Pressure Calculations in a Polyelectrolyte–Membrane System

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5 Citations (Scopus)

Abstract

The Monte Carlo method based on two-dimensional entropic sampling within the Wang–Landau (WL) algorithm is applied to simulation of a continuous model of a polyelectrolyte between membrane surfaces. Membranes are presented by parallel plane surfaces holding either fixed or mobile dipoles (representing lipid headgroups). A strongly charged polyion accompanied by neutralizing counterions is placed between the membranes. Periodic boundary conditions are imposed along X-and Y-axes. The volume of the main cell is varied during the simulation by shifting one of the surfaces along Z-axis. Within two-dimensional WL sampling algorithm we obtain joint density of states as a function of energy and volume in a single run. In order to increase efficiency of our calculations we introduce a number of modifications to the original WL-approach. Various properties of the system over wide temperature and volume or pressure ranges, i.e., conformational energy, heat capacity, and free energy, are obtained from the two-dimensional
Original languageEnglish
Pages (from-to)496–509
JournalMacromolecular Theory and Simulations
Volume20
Issue number7
DOIs
Publication statusPublished - 2011

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osmosis
membranes
Membranes
sampling
Sampling
Lipids
Free energy
Specific heat
Monte Carlo method
lipids
Monte Carlo methods
simulation
free energy
specific heat
Boundary conditions
boundary conditions
dipoles
energy
cells
Osmotic Pressure

Cite this

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title = "Two-Dimensional Wang–Landau Algorithm for Osmotic Pressure Calculations in a Polyelectrolyte–Membrane System",
abstract = "The Monte Carlo method based on two-dimensional entropic sampling within the Wang–Landau (WL) algorithm is applied to simulation of a continuous model of a polyelectrolyte between membrane surfaces. Membranes are presented by parallel plane surfaces holding either fixed or mobile dipoles (representing lipid headgroups). A strongly charged polyion accompanied by neutralizing counterions is placed between the membranes. Periodic boundary conditions are imposed along X-and Y-axes. The volume of the main cell is varied during the simulation by shifting one of the surfaces along Z-axis. Within two-dimensional WL sampling algorithm we obtain joint density of states as a function of energy and volume in a single run. In order to increase efficiency of our calculations we introduce a number of modifications to the original WL-approach. Various properties of the system over wide temperature and volume or pressure ranges, i.e., conformational energy, heat capacity, and free energy, are obtained from the two-dimensional",
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T1 - Two-Dimensional Wang–Landau Algorithm for Osmotic Pressure Calculations in a Polyelectrolyte–Membrane System

AU - Volkov, Nikolay A.

AU - Vorontsov-Velyaminov, Pavel N.

AU - Lyubartsev, Alexander P.

PY - 2011

Y1 - 2011

N2 - The Monte Carlo method based on two-dimensional entropic sampling within the Wang–Landau (WL) algorithm is applied to simulation of a continuous model of a polyelectrolyte between membrane surfaces. Membranes are presented by parallel plane surfaces holding either fixed or mobile dipoles (representing lipid headgroups). A strongly charged polyion accompanied by neutralizing counterions is placed between the membranes. Periodic boundary conditions are imposed along X-and Y-axes. The volume of the main cell is varied during the simulation by shifting one of the surfaces along Z-axis. Within two-dimensional WL sampling algorithm we obtain joint density of states as a function of energy and volume in a single run. In order to increase efficiency of our calculations we introduce a number of modifications to the original WL-approach. Various properties of the system over wide temperature and volume or pressure ranges, i.e., conformational energy, heat capacity, and free energy, are obtained from the two-dimensional

AB - The Monte Carlo method based on two-dimensional entropic sampling within the Wang–Landau (WL) algorithm is applied to simulation of a continuous model of a polyelectrolyte between membrane surfaces. Membranes are presented by parallel plane surfaces holding either fixed or mobile dipoles (representing lipid headgroups). A strongly charged polyion accompanied by neutralizing counterions is placed between the membranes. Periodic boundary conditions are imposed along X-and Y-axes. The volume of the main cell is varied during the simulation by shifting one of the surfaces along Z-axis. Within two-dimensional WL sampling algorithm we obtain joint density of states as a function of energy and volume in a single run. In order to increase efficiency of our calculations we introduce a number of modifications to the original WL-approach. Various properties of the system over wide temperature and volume or pressure ranges, i.e., conformational energy, heat capacity, and free energy, are obtained from the two-dimensional

U2 - 10.1002/mats.201100015

DO - 10.1002/mats.201100015

M3 - Article

VL - 20

SP - 496

EP - 509

JO - Macromolecular Theory and Simulations

JF - Macromolecular Theory and Simulations

SN - 1022-1344

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