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A smooth particle mesh Ewald method
The previously developed particle mesh Ewald method is reformulated in terms of efficient B‐spline interpolation of the structure factors. This reformulation allows a natural extension of the method… Expand
Ewald summation for systems with slab geometry
We propose a modification in the three-dimensional Ewald summation technique for calculations of long-range Coulombic forces for systems with a slab geometry that are periodic in two dimensions and… Expand
Molecular dynamics simulation of sodium dodecyl sulfate micelle in water: Micellar structural characteristics and counterion distribution
An all-atom 5 nanosecond molecular dynamics simulation of a water-solvated micelle containing 60 sodium dodecyl sulfate monomers was performed. Structural properties such as the radius of gyration,… Expand
The origin of the hydration interaction of lipid bilayers from MD simulation of dipalmitoylphosphatidylcholine membranes in gel and liquid crystalline phases
The results of four molecular dynamics simulations of dipalmitoylphosphatidylcholine (DPPC)/water systems are reported. To investigate the origin of the hydration force we follow the experiments… Expand
Molecular dynamics simulation of a dipalmitoylphosphatidylcholine bilayer with NaCl.
Molecular dynamics simulations are performed on two hydrated dipalmitoylphosphatidylcholine bilayer systems: one with pure water and one with added NaCl. Due to the rugged nature of the… Expand
Effects of alkali cations and halide anions on the DOPC lipid membrane.
- Robert Vácha, S. W. Siu, +6 authors P. Jungwirth
- Chemistry, Medicine
- The journal of physical chemistry. A
- 2 July 2009
By means of molecular dynamics simulations with an all-atom force field, we investigated the affinities of alkali cations and halide anions for the dioleoylphosphatidylcholine lipid membrane in… Expand
Molecular dynamics simulations of sodium dodecyl sulfate micelle in water: The behavior of water
Using a 5 ns explicit atom molecular dynamics simulation of a 60 monomer sodium dodecyl sulfate micellar system containing 7579 TIP3P water molecules, the behavior of water in different electrostatic… Expand
Molecular dynamics with stochastic boundary conditions
Abstract We present and illustrate a simple approach for carrying out molecular dynamics simulations subject to stochastic boundary conditions. Methods of this type are expected to be useful in the… Expand
Molecular dynamics simulation of the structure of dimyristoylphosphatidylcholine bilayers with cholesterol, ergosterol, and lanosterol.
Five molecular dynamics computer simulations were performed on different phospholipid:sterol membrane systems in order to study the influence of sterol structure on membrane properties. Three of… Expand
Dynamical properties of phospholipid bilayers from computer simulation.
We present the results of a 10-ns molecular dynamics simulation of a dipalmitoylphosphatidylcholine/water system. The main emphasis of the present study is on the investigation of the stability over… Expand