Gibbs-Ensemble Molecular Dynamics: A New Method for Simulations Involving Particle Exchange

Reinhard Hentschke; Tim Bast; Ewald Aydt; Michael Kotelyanskii

doi:10.1007/s0089460020319

Gibbs-Ensemble Molecular Dynamics: A New Method for Simulations Involving Particle Exchange

Journal of Molecular Modeling ◽

10.1007/s0089460020319 ◽

1996 ◽

Vol 2 (9) ◽

pp. 319-326 ◽

Cited By ~ 9

Author(s):

Reinhard Hentschke ◽

Tim Bast ◽

Ewald Aydt ◽

Michael Kotelyanskii

Keyword(s):

Molecular Dynamics ◽

New Method ◽

Gibbs Ensemble ◽

Particle Exchange

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A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.5b00386 ◽

2015 ◽

Vol 55 (12) ◽

pp. 2731-2738 ◽

Cited By ~ 29

Author(s):

Quan Van Vuong ◽

Tin Trung Nguyen ◽

Mai Suan Li

Keyword(s):

Molecular Dynamics ◽

Binding Affinity ◽

Binding Pocket ◽

Steered Molecular Dynamics ◽

New Method ◽

Optimal Direction

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Gibbs Ensemble Molecular Dynamics

Simulation Methods for Polymers ◽

10.1201/9780203021255.ch10 ◽

2004 ◽

Author(s):

Reinhard Hentschke ◽

Michael Kotelyanskii

Keyword(s):

Molecular Dynamics ◽

Gibbs Ensemble

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Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. I. Algorithm

The Journal of Chemical Physics ◽

10.1063/1.2720832 ◽

2007 ◽

Vol 126 (16) ◽

pp. 164104 ◽

Cited By ~ 7

Author(s):

Christoph Bratschi ◽

Hanspeter Huber

Keyword(s):

Molecular Dynamics ◽

Ensemble Method ◽

Gibbs Ensemble

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Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide

The Journal of Chemical Physics ◽

10.1063/1.2720835 ◽

2007 ◽

Vol 126 (16) ◽

pp. 164105 ◽

Cited By ~ 11

Author(s):

Christoph Bratschi ◽

Hanspeter Huber ◽

Debra J. Searles

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Ensemble Method ◽

Gibbs Ensemble ◽

Molecular Liquid ◽

Liquid Vapor

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New Method to Obtain (001) Surface-Oriented Polycrystalline Silicon Films by Intensity-Modulated Excimer Laser Annealing: Molecular Dynamics Study

Japanese Journal of Applied Physics ◽

10.1143/jjap.48.03b006 ◽

2009 ◽

Vol 48 (3) ◽

pp. 03B006 ◽

Cited By ~ 4

Author(s):

Norie Matsubara ◽

Tomohiko Ogata ◽

Takanori Mitani ◽

Shinji Munetoh ◽

Teruaki Motooka

Keyword(s):

Molecular Dynamics ◽

Excimer Laser ◽

Polycrystalline Silicon ◽

Laser Annealing ◽

Silicon Films ◽

New Method ◽

Excimer Laser Annealing ◽

Intensity Modulated ◽

Oriented Polycrystalline ◽

Polycrystalline Silicon Films

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Gibbs Ensemble Molecular Dynamics

ChemInform ◽

10.1002/chin.200516288 ◽

2005 ◽

Vol 36 (16) ◽

Author(s):

Michael Kotelyanskii ◽

Reinhard Hentschke

Keyword(s):

Molecular Dynamics ◽

Gibbs Ensemble

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Swelling of a model network: A Gibbs-ensemble molecular dynamics study

The Journal of Chemical Physics ◽

10.1063/1.481114 ◽

2000 ◽

Vol 112 (12) ◽

pp. 5480-5487 ◽

Cited By ~ 25

Author(s):

E. M. Aydt ◽

R. Hentschke

Keyword(s):

Molecular Dynamics ◽

Gibbs Ensemble ◽

Model Network

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New Method to Determine the Effect of Dimerization on Protein Flexibility from Molecular Dynamics Simulation using Structural Hierarchy

Biophysical Journal ◽

10.1016/j.bpj.2018.11.3019 ◽

2019 ◽

Vol 116 (3) ◽

pp. 561a-562a ◽

Cited By ~ 1

Author(s):

Arghya Chakravorty ◽

Jonathan Higham ◽

Emil Alexov ◽

Richard H. Henchman

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Protein Flexibility ◽

New Method ◽

Dynamics Simulation ◽

Structural Hierarchy

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Thermodynamic scaling Gibbs ensemble Monte Carlo: a new method for determination of phase coexistence properties of fluids

Molecular Physics ◽

10.1080/00268979609482517 ◽

1996 ◽

Vol 89 (4) ◽

pp. 965-974 ◽

Cited By ~ 37

Author(s):

KENJI KIYOHARA ◽

THEODORA SPYRIOUNI ◽

KEITH GUBBINS ◽

ATHANASSIOS PANAGIOTOPOULOS

Keyword(s):

Monte Carlo ◽

Phase Coexistence ◽

New Method ◽

Gibbs Ensemble ◽

Ensemble Monte Carlo ◽

Gibbs Ensemble Monte Carlo

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Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations

Molecular Simulation ◽

10.1080/08927020307095 ◽

2003 ◽

Vol 29 (6-7) ◽

pp. 1-1 ◽

Cited By ~ 1

Author(s):

Josep C. Pàmies ◽

Clare M

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Gibbs Ensemble ◽

Ensemble Monte Carlo ◽

Gibbs Ensemble Monte Carlo ◽

Coexistence Densities

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