Surface Tension Parameterization in Molecular Dynamics Simulations of a Phospholipid-bilayer Membrane: Calibration and Effects

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

1993 • 26,634 citations

Canonical dynamics: Equilibrium phase-space distributions

1985 • 20,411 citations

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

1977 • 19,896 citations

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1983 • 14,615 citations

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

1998 • 13,827 citations

GROMACS: A message-passing parallel molecular dynamics implementation

1995 • 9,228 citations

Constant pressure molecular dynamics simulation: The Langevin piston method

1995 • 4,126 citations

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2000 • 2,543 citations

Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature

1997 • 1,802 citations

Climatic Impact of Tropical Lowland Deforestation on Nearby Montane Cloud Forests

2001 • 1,128 citations

Water Permeation Across Biological Membranes: Mechanism and Dynamics of Aquaporin-1 and GlpF

2001 • 844 citations

Energetics of ion conduction through the K+ channel

2001 • 768 citations

An Improved Empirical Potential Energy Function for Molecular Simulations of Phospholipids

2000 • 751 citations

Mesoscopic Undulations and Thickness Fluctuations in Lipid Bilayers from Molecular Dynamics Simulations

2000 • 615 citations

Polymorphism of phospholipid monolayers

1978 • 594 citations

Theory of the Main Lipid Bilayer Phase Transition

1980 • 497 citations

Molecular Dynamics Simulations of Lipid Bilayers: Major Artifacts Due to Truncating Electrostatic Interactions

2003 • 394 citations

Effect of Electrostatic Force Truncation on Interfacial and Transport Properties of Water

1996 • 376 citations

Incorporation of surface tension into molecular dynamics simulation of an interface: a fluid phase lipid bilayer membrane

1995 • 372 citations

Methodological Issues in Lipid Bilayer Simulations

2003 • 357 citations

Neutron diffraction studies on phosphatidylcholine model membranes

1979 • 347 citations

An Empirical Potential Energy Function for Phospholipids: Criteria for Parameter Optimization and Applications

1996 • 326 citations

Restatement of order parameters in biomembranes: calculation of C-C bond order parameters from C-D quadrupolar splittings

1995 • 302 citations

Structure, energetics, and dynamics of lipid–protein interactions: A molecular dynamics study of the gramicidin A channel in a DMPC bilayer

1996 • 298 citations

Constant surface tension simulations of lipid bilayers: The sensitivity of surface areas and compressibilities

1999 • 293 citations

Molecular dynamics simulations of lipid bilayers

2000 • 254 citations

Effect of Undulations on Surface Tension in Simulated Bilayers

2001 • 252 citations

Adhesion Forces of Lipids in a Phospholipid Membrane Studied by Molecular Dynamics Simulations

1998 • 197 citations

What is the surface tension of a lipid bilayer membrane?

1996 • 196 citations

Computer Simulation of a DPPC Phospholipid Bilayer: Structural Changes as a Function of Molecular Surface Area

1997 • 190 citations

On simulating lipid bilayers with an applied surface tension: periodic boundary conditions and undulations

1996 • 179 citations

Setting up and optimization of membrane protein simulations

2002 • 159 citations

Lipid monolayer states and their relationships to bilayers.

1987 • 156 citations

Dynamical Properties of a Hydrated Lipid Bilayer from a Multinanosecond Molecular Dynamics Simulation

2001 • 147 citations

Molecular Simulation of Dioleoylphosphatidylcholine Lipid Bilayers at Differing Levels of Hydration

2001 • 128 citations

Transmembrane helix structure, dynamics, and interactions: multi-nanosecond molecular dynamics simulations

1997 • 117 citations

Modulation of glycophorin A transmembrane helix interactions by lipid bilayers: molecular dynamics calculations

2000 • 116 citations

Simulation Study of a Gramicidin/Lipid Bilayer System in Excess Water and Lipid. I. Structure of the Molecular Complex

1999 • 111 citations

100 Years lock‐and‐key concept: Are peptide keys shaped and guided to their receptors by the target cell membrane?

1995 • 109 citations

Peptide–membrane interactions and a new principle in quantitative structure–activity relationships

1991 • 102 citations

Theory of liquid-crystal phase transitions in lipid + water systems

1966 • 92 citations

A Voronoi analysis of lipid area fluctuation in a bilayer

1998 • 92 citations

Optimization of Hydrocarbon Chain Interaction Parameters: Application to the Simulation of Fluid Phase Lipid Bilayers

1999 • 57 citations

Mechano-chemistry of closed, vesicular membrane systems

1977 • 56 citations

NMR and Structural Model of Dynorphin A (1−17) Bound to Dodecylphosphocholine Micelles

1997 • 51 citations

Molecular Dynamics Simulations Predict a Tilted Orientation for the Helical Region of Dynorphin A(1–17) in Dimyristoylphosphatidylcholine Bilayers

2000 • 45 citations

Molecular Dynamics Simulation of Membranes and a Transmembrane Helix

1999 • 31 citations

Positioning and Stabilization of Dynorphin Peptides in Membrane Bilayers: the Mechanistic Role of Aromatic and Basic Residues Revealed from Comparative MD Simulations

2001 • 20 citations