Results 51 to 60 of about 922,430 (265)

On the force field optimisation of $$\beta$$-lactam cores using the force field Toolkit

Journal of Computer-Aided Molecular Design, 2022
AbstractWhen employing molecular dynamics (MD) simulations for computer-aided drug design, the quality of the used force fields is highly important. Here we present reparametrisations of the force fields for the core molecules from 9 different $$\beta$$ β -lactam classes, for which we utilized the force field Toolkit ...
Qiyang Wu, Tianyang Huang, Songyan Xia, Frank Otto, Tzong-Yi Lee, Hsien-Da Huang, Ying-Chih Chiang   +6 more
openaire   +2 more sources

Salmonella lipopolysaccharide‐containing supported lipid bilayers as platforms to study bacteriophage interactions

FEBS Letters, EarlyView.
We present robust protocols for the preparation of supported lipid bilayers (SLBs) incorporating either Salmonella smooth LPS or outer membrane vesicles (OMVs). We use a combination of quartz crystal microbalance with dissipation (QCM‐D) and fluorescence microscopy to both characterize the SLBs of various compositions and to probe their interactions ...
Hudson P. Pace, Alyssa Borges, Charles Arnaud, Tove Karlsson, Nina K. Bröker, Stefanie Barbirz, Marta Bally   +6 more
wiley   +1 more source

Phosphoinositides and inositol phosphates as molecular glues

FEBS Letters, EarlyView.
Inositol phosphates (IPs) and phosphoinositides (PIPs) regulate diverse eukaryotic processes. Beyond recruiting signaling proteins or acting as structural cofactors, recent studies suggest they mediate protein–protein interactions as natural molecular glues.
Aleshia Seaton‐Terry, Alexander J. Cutright, Mong Na Claire Loi, Jessica Martin, Joseph W. Gilligan, Jakub N. Kubina, Michael J. Arambula, Susanna Tanada Palmu, Daniella Zhou, Raymond D. Blind   +9 more
wiley   +1 more source

Quantum Omni-Synthesis I: Core Field-Theoretical Framework

Quantum Reports
The Quantum Omni-Synthesis (QOS) framework is inspired by the cosmological constant problem, the dark sector, and the tension that arises when gravity is treated as purely geometrical while quantum fields remain defined on a fixed background.
Stefalo Acha
doaj   +1 more source

Geomagnetic Dipole Changes and Upwelling/Downwelling at the Top of the Earth's Core

Frontiers in Earth Science, 2018
The convective state of the top of Earth's outer core is still under debate. Conflicting evidence from seismology and geomagnetism provides arguments for and against a thick stably stratified layer below the core-mantle boundary.
Ludovic Huguet, Ludovic Huguet, Hagay Amit, Thierry Alboussière   +3 more
doaj   +1 more source

Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis

FEBS Letters, EarlyView.
Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee, Junho Jeong, Chae Yeong Lee, Hyunjoon Cho, Man Hwan Oh, Je Chul Lee, Jee‐Young Lee, Yangmee Kim   +7 more
wiley   +1 more source

On the equivalence of the hybrid particle–field and Gaussian core models

The Journal of Chemical Physics, 2023
Hybrid particle–field molecular dynamics is a molecular simulation strategy, wherein particles couple to a density field instead of through ordinary pair potentials. Traditionally considered a mean-field theory, a momentum and energy-conserving hybrid particle–field formalism has recently been introduced, which was demonstrated to approach the Gaussian
Morten Ledum, Samiran Sen, Sigbjørn Løland Bore, Michele Cascella   +3 more
openaire   +3 more sources

Design and analysis strategies for robust microbiome ageing research

FEBS Letters, EarlyView.
The gut microbiome changes with age and associates with age‐related morbidity and mortality, establishing it as a potential biomarker and intervention target for ageing. Realising this potential requires methodological rigour, yet distinguishing biological signals from methodological artefacts remains challenging across cohorts. This review provides an
Mark Olenik, İsmail Güderer, Yi Wang, Tayyaba Alvi, Prasoon Pandey, Handan Melike Dönertaş   +5 more
wiley   +1 more source

SYNTHETIC OBSERVATIONS OF MAGNETIC FIELDS IN PROTOSTELLAR CORES [PDF]

The Astrophysical Journal, 2017
ABSTRACT The role of magnetic fields in the early stages of star formation is not well constrained. In order to discriminate between different star formation models, we analyze 3D magnetohydrodynamic simulations of low-mass cores and explore the correlation between magnetic field orientation and outflow orientation over time.
Joyce W. Y. Lee, Charles L. H. Hull, Stella S. R. Offner   +2 more
openaire   +2 more sources

Tumour–host interactions in Drosophila: mechanisms in the tumour micro‐ and macroenvironment

Molecular Oncology, EarlyView.
This review examines how tumour–host crosstalk takes place at multiple levels of biological organisation, from local cell competition and immune crosstalk to organism‐wide metabolic and physiological collapse. Here, we integrate findings from Drosophila melanogaster studies that reveal conserved mechanisms through which tumours hijack host systems to ...
José Teles‐Reis, Tor Erik Rusten
wiley   +1 more source