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1
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0027515072
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Molecular Dynamics Simulations of a Lipid Bilayer and of Hexadecane: An investigation of Membrane Fluidity
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of outstanding interest, In addition to physical conclusions concerning the similarity of bilayer and hexadecane dynamics, this paper reports a novel simulation methodology: initial conditions for the bilayer were based on independently generated configurations consistent with a mean field.
-
(1993)
Science
, vol.262
, pp. 223-226
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-
Venable1
Zhang2
Hardy3
Pastor4
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7
-
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0027866243
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Lipid Membrane Structure and Dynamics Studied by All-Atom Molecular Dynamics Simulations of Hydrated Phospholipid Bilayers
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of special interest, Contains analysis of some of the longest molecular dynamics simulations of lipid bilayers to date.
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(1993)
Mol Simul
, vol.10
, pp. 335-362
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-
Stouch1
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18
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0001563901
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Molecular Dynamics Simulation of a Smectic Liquid Crystal with Atomic Detail
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(1988)
J Chem Phys
, vol.89
, pp. 3718-3732
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-
Egberts1
Berendsen2
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19
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0040677288
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Molecular Dynamics Simulation of Multibilayer Membranes
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Rijksuniversiteit Groningen, Groningen
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(1988)
Ph.D thesis
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Egberts1
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22
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0026630705
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A Molecular Dynamics Study of the Structure and Dynamics of Water between Dilauroylphosphatidylethanolamine Bilayers
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(1992)
Langmuir
, vol.8
, pp. 233-239
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Raghavan1
Reddy2
Berkowilz3
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27
-
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3643054244
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Conformations of Flexible Molecules in Fluid Phases
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(1992)
J Chem Soc
, vol.88
, pp. 1701-1705
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Klein1
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31
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33751385215
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Molecular Dynamics Study of Lecithin Monolayers
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of special interest, In addition to a careful comparison of potential functions, this paper contains a useful discussion of the simulation and analysis of surface pressure.
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(1993)
The Journal of Physical Chemistry
, vol.97
, pp. 13691-13702
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Ahlström1
Berendsen2
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32
-
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0001008704
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Molecular Dynamics Simulation of a Bilayer of 200 Lipids in the Gel and in the Liquid-Crystal Phases
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of special interest, This simulation of a relatively large system is also interesting because stochastic, rather than periodic, boundary conditions were utilized, and electrostatic interactions were not truncated.
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(1993)
J Phys Chem
, vol.97
, pp. 8343-8360
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Heller1
Schaefer2
Schulten3
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35
-
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0025114245
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Comparison of Energy-Minimized Crystal Strutures of 2-3-dilauroyl-D-glycerol 3-palymitoyl-DLglycerol-l-phosphorylethanolamine and 12-dilauroyl-DL-phos phorylethanolamineacetic acid
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(1990)
Chemistry and Physics of Lipids
, vol.55
, pp. 253-264
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-
Vandrekooi1
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39
-
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0000386578
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Molecular Dynamics Simulation of an Aqueous Sodium Octanoate Micelle Using Polarizable Surfactant Molecules
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(1993)
Langmuir
, vol.9
, pp. 916-926
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-
Shelley1
Sprik2
Klein3
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40
-
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0027369853
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Energy-Minimized Structures and Packing States of a Homologous Series of Mixed-Chain Phosphatidylcholines: A Molecular Mechanics Study on the Diglyceride Moieties
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(1993)
Biophys J
, vol.65
, pp. 1415-1428
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-
Li1
Wang2
Lin3
Huang4
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41
-
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0028319427
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3 Molecules Using an All-Atoms Model
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(1994)
Langmuir
, vol.10
, pp. 188-196
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Mar1
Klein2
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42
-
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36449008656
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Computer Simulation of a Phospholipid Monolayer-Water System: The Influence of Long Range Forces on Water Structure and Dynamics
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(1993)
J Chem Phys
, vol.98
, pp. 9798-9807
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Alper1
Bassolino2
Stouch3
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44
-
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0000386579
-
Molecular Dynamics Simulation of a Membrane/Water Interface: The Ordering of Water and Its Relation to the Hydration Force
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of outstanding interest, This is an important study in that different levels of hydration were explicitly simulated. Also contains a particularly clear discussion of theories and experiments concerning the four major forces acting between membrane surfaces: van der Waals, electrostatic, undulation and hydration.
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(1993)
Langmuir
, vol.9
, pp. 3122-3131
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-
Marrink1
Berkowitz2
Berendsen3
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45
-
-
0027591938
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Head Group-Water Interactions in Lipid Bilayers: A Comparison between DMPC- and DLPE-Based Lipid Bilayers
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(1993)
Langmuir
, vol.9
, pp. 1179-1183
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-
Damodaran1
Merz2
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46
-
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0028316186
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A Comparison of DMPC- and DLPE-Based Lipid Bilayers
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of special interest, Contains an interesting analysis of the headgroup dynamics, as well as equilibrium behavior.
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(1994)
Biophys J
, vol.66
, pp. 1076-1087
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Damodaran1
Merz2
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47
-
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33751385411
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Solute Diffusion in Lipid Bilayer Membranes: An Atomic Level Study by Molecular Dynamics Simulation
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of outstanding interest, This very nice paper presents long (by current standards) molecular dynamics simulations of several bilayer/benzene systems. The correlation of large chain movement with large solute jumps is discussed.
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(1993)
Biochemistry
, vol.32
, pp. 12624-12637
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-
Bassolino-Klimas1
Alper2
Stouch3
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49
-
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0028677654
-
Molecular Dynamics of a Water-Lipid Interface
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of special interest, This simulation of a glycerol 1-monooleate bilayer includes water-vapor and water-lipid interfaces, which may allow the system to distort more freely than when the more common multilayer geometry is imposed. Contains a nice analysis of the electrostatic potential and surface fluctuations.
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(1994)
Journal of the American Chemical Society
, vol.116
, pp. 1490-1501
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-
Wilson1
Pohorille2
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50
-
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33751158845
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Simulation of Water Transport Through a Lipid Membrane
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of outstanding interest, A number of approaches to the problem of calculating membrane permeability are clearly explained and applied to water transport though a lipid bilayer. The combination of solid simulation and solid theory is very pretty.
-
(1994)
J Phys Chem
, vol.98
, pp. 4155-4168
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Marrink1
Berendsen2
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51
-
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0027293089
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A Computer Simulation of Free-Volume Distributions and Related Structural Properties in a Model Lipid Bilayer
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(1993)
Biophys J
, vol.65
, pp. 1103-1120
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-
Xiang1
-
52
-
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0027995742
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Molecular Distributions in Interphases: Statistical Mechanical Theory Combined with Molecular Dynamics Simulation of a Model Lipid Bilayer
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(1994)
Biophys J
, vol.66
, pp. 561-573
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-
Xiang1
Anderson2
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61
-
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0027177537
-
Langevin Dynamics Studies of Unsaturated Phospholipids in a Membrane Environment
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of special interest, A demonstration that Langevin dynamics simulations in a mean field can be extended to unsaturated systems.
-
(1993)
Biophysical Journal
, vol.64
, pp. 1084-1092
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Pearce1
Harvey2
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62
-
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0027283585
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An Approximate Model and Empirical Energy Function for Solute Interactions with a WaterPhosphatidycholine Interface
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(1993)
Biophys J
, vol.65
, pp. 1207-1218
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-
Sanders1
Schwonek2
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66
-
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0017380184
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Monte Carlo Studies of the Hydrocarbon Region of Lipid Bilayers
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(1977)
Biochem Biophys Acta
, vol.469
, pp. 264-271
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Scott1
-
68
-
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0000168185
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Monte Carlo Calculation of the Molec War Structure of Surfactant Bilayers
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(1984)
J Phys Chem
, vol.88
, pp. 6048-6052
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-
Owenson1
Pratt2
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74
-
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0000951731
-
A Lattice Dynamics Study of Langmuir Monolayer of Monounsaturated Fatty Acids
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of special interest, A demonstration that lattice dynamics simulations can be extended to unsaturated systems.
-
(1993)
J Cher Phys
, vol.98
, pp. 7581-7587
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-
Levine1
Kolinski2
Skolnick3
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75
-
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36549097702
-
A Lattice Model of a Supported Monolayer a Amphiphile Molecules: Monte Carlo Simulations
-
(1988)
J Chem Phys
, vol.88
, pp. 1298-1306
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-
Harris1
Rice2
-
82
-
-
84986439415
-
Conformational Sampling of Hydrocarbon and lipid Chains in an Ordering Potential
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of special interest, This paper includes a careful analysis of convergence that should be emulated whenever possible.
-
(1994)
Journal of Computational Chemistry
, vol.15
, pp. 208-226
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Hardy1
Pastor2
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