Structural significance of lipid diversity as studied by small angle neutron and X-ray scattering
We review recent developments in the rapidly growing field of membrane biophysics, with a
focus on the structural properties of single lipid bilayers determined by different scattering …
focus on the structural properties of single lipid bilayers determined by different scattering …
Overlay databank unlocks data-driven analyses of biomolecules for all
Tools based on artificial intelligence (AI) are currently revolutionising many fields, yet their
applications are often limited by the lack of suitable training data in programmatically …
applications are often limited by the lack of suitable training data in programmatically …
On scattered waves and lipid domains: detecting membrane rafts with X-rays and neutrons
In order to understand the biological role of lipids in cell membranes, it is necessary to
determine the mesoscopic structure of well-defined model membrane systems. Neutron and …
determine the mesoscopic structure of well-defined model membrane systems. Neutron and …
Accelerating membrane simulations with hydrogen mass repartitioning
C Balusek, H Hwang, CH Lau… - Journal of chemical …, 2019 - ACS Publications
The time step of atomistic molecular dynamics (MD) simulations is determined by the fastest
motions in the system and is typically limited to 2 fs. An increasingly popular approach is to …
motions in the system and is typically limited to 2 fs. An increasingly popular approach is to …
A critical comparison of biomembrane force fields: structure and dynamics of model DMPC, POPC, and POPE bilayers
K Pluhackova, SA Kirsch, J Han, L Sun… - The Journal of …, 2016 - ACS Publications
Atomistic molecular dynamics simulations have become an important source of information
for the structure and dynamics of biomembranes at molecular detail difficult to access in …
for the structure and dynamics of biomembranes at molecular detail difficult to access in …
CHARMM36 lipid force field with explicit treatment of long-range dispersion: parametrization and validation for phosphatidylethanolamine, phosphatidylglycerol, and …
Long-range Lennard-Jones (LJ) interactions have been incorporated into the CHARMM36
(C36) lipid force field (FF) using the LJ particle-mesh Ewald (LJ-PME) method in order to …
(C36) lipid force field (FF) using the LJ particle-mesh Ewald (LJ-PME) method in order to …
Determination of bending rigidity and tilt modulus of lipid membranes from real-space fluctuation analysis of molecular dynamics simulations
M Doktorova, D Harries, G Khelashvili - Physical Chemistry Chemical …, 2017 - pubs.rsc.org
We have recently developed a novel computational methodology (termed RSF for Real-
Space Fluctuations) to quantify the bending rigidity and tilt modulus of lipid membranes from …
Space Fluctuations) to quantify the bending rigidity and tilt modulus of lipid membranes from …
Cu2+ Binds to Phosphatidylethanolamine and Increases Oxidation in Lipid Membranes
Herein, we demonstrate that Cu2+ binds bivalently to phosphatidylethanolamine (PE), the
second most abundant lipid in mammalian cells. The apparent equilibrium dissociation …
second most abundant lipid in mammalian cells. The apparent equilibrium dissociation …
Drude polarizable force field for molecular dynamics simulations of saturated and unsaturated zwitterionic lipids
Additive force fields are designed to account for induced electronic polarization in a mean-
field average way, using effective empirical fixed charges. The limitation of this …
field average way, using effective empirical fixed charges. The limitation of this …
Drude polarizable lipid force field with explicit treatment of long-range dispersion: Parametrization and validation for saturated and monounsaturated zwitterionic lipids
Accurate empirical force fields of lipid molecules are a critical component of molecular
dynamics simulation studies aimed at investigating properties of monolayers, bilayers …
dynamics simulation studies aimed at investigating properties of monolayers, bilayers …