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Two-Dimensional Wang–Landau Algorithm for Osmotic Pressure Calculations in a Polyelectrolyte–Membrane System. / Volkov, Nikolay A.; Vorontsov-Velyaminov, Pavel N.; Lyubartsev, Alexander P.

в: Macromolecular Theory and Simulations, Том 20, № 7, 2011, стр. 496–509.

Результаты исследований: Научные публикации в периодических изданиях › статья

Harvard

Volkov, NA, Vorontsov-Velyaminov, PN & Lyubartsev, AP 2011, 'Two-Dimensional Wang–Landau Algorithm for Osmotic Pressure Calculations in a Polyelectrolyte–Membrane System', Macromolecular Theory and Simulations, Том. 20, № 7, стр. 496–509. https://doi.org/10.1002/mats.201100015

APA

Volkov, N. A., Vorontsov-Velyaminov, P. N., & Lyubartsev, A. P. (2011). Two-Dimensional Wang–Landau Algorithm for Osmotic Pressure Calculations in a Polyelectrolyte–Membrane System. Macromolecular Theory and Simulations, 20(7), 496–509. https://doi.org/10.1002/mats.201100015

Vancouver

Volkov NA, Vorontsov-Velyaminov PN, Lyubartsev AP. Two-Dimensional Wang–Landau Algorithm for Osmotic Pressure Calculations in a Polyelectrolyte–Membrane System. Macromolecular Theory and Simulations. 2011;20(7):496–509. https://doi.org/10.1002/mats.201100015

Author

Volkov, Nikolay A. ; Vorontsov-Velyaminov, Pavel N. ; Lyubartsev, Alexander P. / Two-Dimensional Wang–Landau Algorithm for Osmotic Pressure Calculations in a Polyelectrolyte–Membrane System. в: Macromolecular Theory and Simulations. 2011 ; Том 20, № 7. стр. 496–509.

BibTeX

@article{3f63633beab64d879a01c29c884b55fb,
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",
author = "Volkov, {Nikolay A.} and Vorontsov-Velyaminov, {Pavel N.} and Lyubartsev, {Alexander P.}",
year = "2011",
doi = "10.1002/mats.201100015",
language = "English",
volume = "20",
pages = "496–509",
journal = "Macromolecular Theory and Simulations",
issn = "1022-1344",
publisher = "Wiley-Blackwell",
number = "7",

}

RIS

TY - JOUR

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

IS - 7

ER -

ID: 5507964