The Ionic Atmosphere around A-RNA: Poisson-Boltzmann and Molecular Dynamics Simulations

We compare MD simulations of a model polyelectrolyte gel diode (PGD) to a Poisson–Boltzmann (PB) model. We study the rectifying behaviour at different electrostatic coupling strengths and suggest an updated PB model for improved modelling of PGDs.

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Molecular Dynamics Simulations of PIP2 and PIP3 in Lipid Bilayers: Determination of Ring Orientation, and the Effects of Surface Roughness on a Poisson-Boltzmann Description

Biophysical Journal ◽

10.1016/j.bpj.2009.04.037 ◽

2009 ◽

Vol 97 (1) ◽

pp. 155-163 ◽

Cited By ~ 49

Author(s):

Zheng Li ◽

Richard M. Venable ◽

Laura A. Rogers ◽

Diana Murray ◽

Richard W. Pastor

Keyword(s):

Molecular Dynamics ◽

Surface Roughness ◽

Molecular Dynamics Simulations ◽

Lipid Bilayers ◽

Poisson Boltzmann ◽

Dynamics Simulations

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Poisson-Boltzmann calculations versus molecular dynamics simulations for calculating the electrostatic potential of a solvated peptide

Theoretical Chemistry Accounts ◽

10.1007/s002140050424 ◽

1999 ◽

Vol 101 (1-3) ◽

pp. 163-169

Author(s):

Gerald Löffler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Electrostatic Potential ◽

Poisson Boltzmann ◽

Dynamics Simulations

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Faculty Opinions recommendation of Direct observation of salt effects on molecular interactions through explicit-solvent molecular dynamics simulations: differential effects on electrostatic and hydrophobic interactions and comparisons to Poisson-Boltzmann theory.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1009569.388784 ◽

2006 ◽

Author(s):

Richard Henchman

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Direct Observation ◽

Molecular Interactions ◽

Hydrophobic Interactions ◽

Salt Effects ◽

Explicit Solvent ◽

Electrostatic And Hydrophobic Interactions ◽

Poisson Boltzmann ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

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ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Molecular Dynamics Simulations ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

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