Computational modeling of realistic cell membranes
Cell membranes contain a large variety of lipid types and are crowded with proteins,
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …
How SNARE molecules mediate membrane fusion: recent insights from molecular simulations
HJ Risselada, H Grubmüller - Current opinion in structural biology, 2012 - Elsevier
SNARE molecules are the core constituents of the protein machinery that facilitate fusion of
synaptic vesicles with the presynaptic plasma membrane, resulting in the release of …
synaptic vesicles with the presynaptic plasma membrane, resulting in the release of …
Macroscale superlubricity enabled by graphene nanoscroll formation
Friction and wear remain as the primary modes of mechanical energy dissipation in moving
mechanical assemblies; thus, it is desirable to minimize friction in a number of applications …
mechanical assemblies; thus, it is desirable to minimize friction in a number of applications …
Molecular mechanism underlying SNARE-mediated membrane fusion enlightened by all-atom molecular dynamics simulations
The SNAP receptor (SNARE) proteins syntaxin-1, SNAP-25, and synaptobrevin mediate
neurotransmitter release by forming tight SNARE complexes that fuse synaptic vesicles with …
neurotransmitter release by forming tight SNARE complexes that fuse synaptic vesicles with …
Structure of water at charged interfaces: a molecular dynamics study
S Dewan, V Carnevale, A Bankura… - Langmuir, 2014 - ACS Publications
The properties of water molecules located close to an interface deviate significantly from
those observed in the homogeneous bulk liquid. The length scale over which this structural …
those observed in the homogeneous bulk liquid. The length scale over which this structural …
Computational studies of pressure, temperature, and surface effects on the structure and thermodynamics of confined water
N Giovambattista, PJ Rossky… - Annual Review of …, 2012 - annualreviews.org
The behavior of water confined on nanometer length scales is important in a diverse set of
technical and scientific contexts, ranging from the performance of fuel cells and biological …
technical and scientific contexts, ranging from the performance of fuel cells and biological …
Thermodynamically reversible paths of the first fusion intermediate reveal an important role for membrane anchors of fusion proteins
YG Smirnova, HJ Risselada… - Proceedings of the …, 2019 - National Acad Sciences
Biological membrane fusion proceeds via an essential topological transition of the two
membranes involved. Known players such as certain lipid species and fusion proteins are …
membranes involved. Known players such as certain lipid species and fusion proteins are …
Influenza hemagglutinin drives viral entry via two sequential intramembrane mechanisms
Enveloped viruses enter cells via a process of membrane fusion between the viral envelope
and a cellular membrane. For influenza virus, mutational data have shown that the …
and a cellular membrane. For influenza virus, mutational data have shown that the …
Lipid tail protrusion in simulations predicts fusogenic activity of influenza fusion peptide mutants and conformational models
Fusion peptides from influenza hemagglutinin act on membranes to promote membrane
fusion, but the mechanism by which they do so remains unknown. Recent theoretical work …
fusion, but the mechanism by which they do so remains unknown. Recent theoretical work …
Line-tension controlled mechanism for influenza fusion
HJ Risselada, G Marelli, M Fuhrmans, YG Smirnova… - PLoS …, 2012 - journals.plos.org
Our molecular simulations reveal that wild-type influenza fusion peptides are able to
stabilize a highly fusogenic pre-fusion structure, ie a peptide bundle formed by four or more …
stabilize a highly fusogenic pre-fusion structure, ie a peptide bundle formed by four or more …