Lateral pressure in membranes
D Marsh - Biochimica et Biophysica Acta (BBA)-Reviews on …, 1996 - Elsevier
The concept of surface pressure (or lateral pressure) is well known for phospholipid
monolayers at the air-water (or oil-water) interface and, in this case, has a …
monolayers at the air-water (or oil-water) interface and, in this case, has a …
A computer perspective of membranes: molecular dynamics studies of lipid bilayer systems
Knowledge of the structure and dynamics of membranes has traditionally been fragmentary
at the atomic level. This is due partly to the fluid character of membranes under physiological …
at the atomic level. This is due partly to the fluid character of membranes under physiological …
Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature
O Berger, O Edholm, F Jähnig - Biophysical journal, 1997 - cell.com
Molecular dynamics simulations of 500 ps were performed on a system consisting of a
bilayer of 64 molecules of the lipid dipalmitoylphosphatidylcholine and 23 water molecules …
bilayer of 64 molecules of the lipid dipalmitoylphosphatidylcholine and 23 water molecules …
Machine learning designs non-hemolytic antimicrobial peptides
Machine learning (ML) consists of the recognition of patterns from training data and offers
the opportunity to exploit large structure–activity databases for drug design. In the area of …
the opportunity to exploit large structure–activity databases for drug design. In the area of …
DL_POLY: Application to molecular simulation
W Smith, CW Yong, PM Rodger - Molecular Simulation, 2002 - Taylor & Francis
DL_POLY is a general-purpose molecular dynamics simulation package, which was
developed by Daresbury Laboratory in the mid-1990s for the molecular simulation …
developed by Daresbury Laboratory in the mid-1990s for the molecular simulation …
Molecular dynamics simulations of phospholipid bilayers with cholesterol
To investigate the microscopic interactions between cholesterol and lipids in biological
membranes, we have performed a series of molecular dynamics simulations of large …
membranes, we have performed a series of molecular dynamics simulations of large …
Mesoscopic undulations and thickness fluctuations in lipid bilayers from molecular dynamics simulations
Molecular dynamics simulations of fully hydrated Dipalmitoylphosphatidylcholine bilayers,
extending temporal and spatial scales by almost one order of magnitude, are presented. The …
extending temporal and spatial scales by almost one order of magnitude, are presented. The …
Molecular dynamics of water at the protein− solvent interface
The use of molecular dynamics simulation to investigate the properties of hydration water
around proteins is outlined. A variety of structural and dynamical properties of the protein …
around proteins is outlined. A variety of structural and dynamical properties of the protein …
Permeation process of small molecules across lipid membranes studied by molecular dynamics simulations
SJ Marrink, HJC Berendsen - The Journal of Physical Chemistry, 1996 - ACS Publications
The transport of small molecules across a phospholipid membrane is studied by molecular
dynamics simulations. The effects of size, hydrophobicity, and asphericity of the penetrants …
dynamics simulations. The effects of size, hydrophobicity, and asphericity of the penetrants …
A new force field for simulating phosphatidylcholine bilayers
D Poger, WF Van Gunsteren… - Journal of computational …, 2010 - Wiley Online Library
A new force field for the simulation of dipalmitoylphosphatidylcholine (DPPC) in the liquid‐
crystalline, fluid phase at zero surface tension is presented. The structure of the bilayer with …
crystalline, fluid phase at zero surface tension is presented. The structure of the bilayer with …