Atomic-scale molecular dynamics simulations of lipid membranes

[1]  W. Selke,et al.  Monte Carlo and molecular dynamics of condensed matter systems , 1997 .

[2]  R. Gabdoulline,et al.  Comparison of the Structures of Dimyristoylphosphatidylcholine in the Presence and Absence of Cholesterol by Molecular Dynamics Simulations , 1996 .

[3]  H. Berendsen,et al.  Molecular dynamics simulations of a fully hydrated dipalmitoylphosphatidylcholine bilayer with different macroscopic boundary conditions and parameters , 1996 .

[4]  B. Montgomery Pettitt,et al.  Ewald artifacts in liquid state molecular dynamics simulations , 1996 .

[5]  R. Pastor,et al.  On simulating lipid bilayers with an applied surface tension: periodic boundary conditions and undulations. , 1996, Biophysical journal.

[6]  F. Jähnig,et al.  What is the surface tension of a lipid bilayer membrane? , 1996, Biophysical journal.

[7]  J. Shelley.  Boundary condition effects in simulations of water confined between planar walls , 1996 .

[8]  Mark E. Tuckerman,et al.  Explicit reversible integrators for extended systems dynamics , 1996 .

[9]  R. Suter,et al.  X-ray structure determination of fully hydrated L alpha phase dipalmitoylphosphatidylcholine bilayers. , 1996, Biophysical journal.

[10]  E. Sackmann,et al.  Molecular and collective dynamics of lipid bilayers , 1996 .

[11]  R. McElhaney,et al.  Physical studies of cholesterol-phospholipid interactions , 1996 .

[12]  M. Klein,et al.  Molecular dynamics investigation of the structure of a fully hydrated gel-phase dipalmitoylphosphatidylcholine bilayer. , 1996, Biophysical journal.

[13]  B. Roux,et al.  Structure, energetics, and dynamics of lipid–protein interactions: A molecular dynamics study of the gramicidin A channel in a DMPC bilayer , 1996, Proteins.

[14]  Benoît Roux,et al.  Biological membranes : a molecular perspective from computation and experiment , 1996 .

[15]  Bernard R. Brooks,et al.  Computer simulation of liquid/liquid interfaces. I. Theory and application to octane/water , 1995 .

[16]  R. Pastor,et al.  Computer simulation of liquid/liquid interfaces. II. Surface tension-area dependence of a bilayer and monolayer , 1995 .

[17]  M. Klein,et al.  Constant pressure and temperature molecular dynamics simulation of a fully hydrated liquid crystal phase dipalmitoylphosphatidylcholine bilayer. , 1995, Biophysical journal.

[18]  T. Darden,et al.  A smooth particle mesh Ewald method , 1995 .

[19]  U. Essmann,et al.  The origin of the hydration interaction of lipid bilayers from MD simulation of dipalmitoylphosphatidylcholine membranes in gel and liquid crystalline phases , 1995 .

[20]  E. Jakobsson,et al.  Incorporation of surface tension into molecular dynamics simulation of an interface: a fluid phase lipid bilayer membrane. , 1995, Biophysical journal.

[21]  O. Berger,et al.  Structure and fluctuations of bacteriorhodopsin in the purple membrane: a molecular dynamics study. , 1995, Journal of molecular biology.

[22]  Douglas J. Tobias,et al.  Constant Pressure and Temperature Molecular Dynamics Simulations of Crystals of the Lecithin Fragments: Glycerylphosphorylcholine and Dilauroylglycerol , 1995 .

[23]  R. Levy,et al.  On finite‐size effects in computer simulations using the Ewald potential , 1995, chem-ph/9505001.

[24]  P. Huang,et al.  Interaction of an amphiphilic peptide with a phospholipid bilayer surface by molecular dynamics simulation study. , 1995, Journal of biomolecular structure & dynamics.

[25]  Wataru Shinoda,et al.  Molecular dynamics simulation of the dipalmitoylphosphatidylcholine (DPPC) lipid bilayer in the fluid phase using the Nosé-Parrinello-Rahman NPT ensemble , 1995 .

[26]  Klaus Schulten,et al.  Molecular dynamics study of a membrane - Water interface , 1995 .

[27]  W. Richards,et al.  Behavior of cholesterol and its effect on head group and chain conformations in lipid bilayers: a molecular dynamics study. , 1995, Biophysical journal.

[28]  B. Roux,et al.  Molecular dynamics simulation of the gramicidin channel in a phospholipid bilayer. , 1994, Proceedings of the National Academy of Sciences of the United States of America.

[29]  Zhang,et al.  Order and disorder in fully hydrated unoriented bilayers of gel-phase dipalmitoylphosphatidylcholine. , 1994, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[30]  Richard W. Pastor,et al.  Molecular dynamics and Monte Carlo simulations of lipid bilayers , 1994 .

[31]  T. McIntosh,et al.  Hydration and steric pressures between phospholipid bilayers. , 1994, Annual review of biophysics and biomolecular structure.

[32]  Terry R. Stouch,et al.  Computer simulation of a phospholipid monolayer‐water system: The influence of long range forces on water structure and dynamics , 1993 .

[33]  J. Nagle,et al.  Area/lipid of bilayers from NMR. , 1993, Biophysical journal.

[34]  Berend Smit,et al.  Simulating the critical behaviour of complex fluids , 1993, Nature.

[35]  E. Sackmann,et al.  Molecular dynamics of lipid bilayers studied by incoherent quasi-elastic neutron scattering , 1992 .

[36]  V A Parsegian,et al.  Membrane dipole potentials, hydration forces, and the ordering of water at membrane surfaces. , 1992, Biophysical journal.

[37]  Keith B. Ward,et al.  Simulations of lipid crystals: Characterization of potential energy functions and parameters for lecithin molecules , 1991 .

[38]  S. Opella,et al.  NMR studies of the structure and dynamics of membrane-bound bacteriophage Pf1 coat protein. , 1991, Science.

[39]  H. Berendsen,et al.  Molecular dynamics simulation of a smectic liquid crystal with atomic detail , 1988 .

[40]  Leslie Greengard,et al.  A fast algorithm for particle simulations , 1987 .

[41]  G Büldt,et al.  Neutron diffraction studies on phosphatidylcholine model membranes. I. Head group conformation. , 1979, Journal of molecular biology.

[42]  G Büldt,et al.  Neutron diffraction studies on phosphatidylcholine model membranes. II. Chain conformation and segmental disorder. , 1979, Journal of molecular biology.

[43]  I. R. Mcdonald,et al.  Structure and dynamics of associated molecular systems. I. Computer simulation of liquid hydrogen fluoride , 1979 .