Perivascular pumping in the mouse brain: Improved boundary conditions reconcile theory, simulation, and experiment. [PDF]
J Theor Biol, 2022 Ladrón-de-Guevara A +3 more
europepmc +1 more source
Reconstructing enzyme evolution by protein engineering
FEBS Letters, EarlyView.Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler +2 more
wiley +1 more source
Validity of gyrokinetic theory in magnetized plasmas
Communications PhysicsGyrokinetics, as a reduced kinetic theory derived from adiabaticity, provides a general framework for the long-term dynamics of magnetized plasmas. While its validity limits are stated in terms of formal expansion parameters, more quantitative test of ...
Haotian Chen +4 more
doaj +1 more source
Towards the ionizing radiation induced bond dissociation mechanism in oxygen, water, guanine and DNA fragmentation: a density functional theory simulation. [PDF]
Sci Rep, 2022 Kc S, Abolfath R.
europepmc +1 more source
Conserved binding mode but diverse interfaces of MreC‐PBP2 interactions
FEBS Letters, EarlyView.The crystal structure of abMreC reveals a conserved two β‐barrel architecture and provides structural insights into its role within the bacterial elongasome. The abMreC–abPBP2 complex model identifies the molecular basis of MreC‐mediated PBP2 recognition, contributing to the regulation of peptidoglycan synthesis.
Hyunseok Jang +4 more
wiley +1 more source
npj 2D Materials and ApplicationsTwisted bilayers of two-dimensional materials have emerged as a highly tunable platform to study and engineer properties of excitons. However, the atomistic description of these properties has remained a significant challenge as a consequence of the ...
Indrajit Maity +2 more
doaj +1 more source
Some Factors from Theory, Simulation, Experiment and Proteomes in the Current Biosphere Supporting Deep Oceans as the Location of the Origin of Terrestrial Life. [PDF]
Life (Basel), 2022 Halley JW.
europepmc +1 more source
Structure‐forward targeting of claudins with synthetic binders
FEBS Letters, EarlyView.Claudins form the paracellular barriers between epithelial and endothelial tissues at tight junctions and are targets for molecular binders with the goal of modulating barrier permeability. Claudin‐binding molecules are relevant in drug delivery or in altering claudin interactions with disease‐causing proteins.
Alex J. Vecchio
wiley +1 more source
FEBS Letters, EarlyView.Animals must match their growth rate to available nutrients. We show that in Drosophila larvae, the nutrient‐sensing TOR kinase controls growth by regulating levels of TFAM, a key regulator of mitochondrial function, in the adipose tissue. When nutrients are abundant, high TOR activity suppresses TFAM, lowering mitochondrial bioenergetic activity and ...
Shrivani Sriskanthadevan‐Pirahas +4 more
wiley +1 more source
Machine learning Hubbard parameters with equivariant neural networks
npj Computational MaterialsDensity-functional theory with extended Hubbard functionals (DFT + U + V) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements.
Martin Uhrin +4 more
doaj +1 more source