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Solute diffusion in lipid bilayer membranes: an atomic level study by molecular dynamics simulation.
To elucidate the mechanism of solute diffusion through lipid bilayer membranes, nearly 4 ns of molecular dynamics simulations of solutes in phospholipid bilayers was conducted. The study, the first… Expand
Computer simulations of the dielectric properties of water: Studies of the simple point charge and transferrable intermolecular potential models
A series of very long molecular dynamics simulations has been completed for the rigid simple point charge (SPC) and transferrable intermolecular potential 4P (TIP4P) water models with reaction field… Expand
Computer simulation of a phospholipid monolayer‐water system: The influence of long range forces on water structure and dynamics
Molecular dynamics simulations of water above a lipid (dimyristoylphosphatidylcholine) monolayer show that the structure and dynamics of the water are quite sensitive to the treatment of the long… Expand
MBO(N)D: A multibody method for long-time molecular dynamics simulations
The limiting behavior of water hydrating a phospholipid monolayer: A computer simulation study
We report molecular dynamics simulations of water hydrating a lipid (dimyristoylphosphatidylcholine) monolayer under conditions chosen to eliminate simulation artifacts. These simulations provide a… Expand
Orientation and Diffusion of a Drug Analog in Biomembranes: Molecular Dynamics Simulations
Alkali-induced disproportionation of palladium(II) tertiary phosphine complexes, [L2PdCl2], to LO and palladium(O). Key intermediates in the biphasic carbonylation of ArX catalyzed by [L2PdCl2]
Effects of Switching Functions on the Behavior of Liquid Water in Molecular Dynamics Simulations
At 300 K, abrupt and switched cutoff methods are compared to the Ewald summation method. The switching method reduces the self-diffusion coefficient, makes the liquid more ordered, and strengthens… Expand