Results 131 to 140 of about 5,538 (209)

Ligand‐Induced Electronic Response Enables Predictive QM/MM Simulations

open access: yesAdvanced Science, EarlyView.
Quantum mechanics/molecular mechanics (QM/MM) simulations are powerful tools for modeling complex molecular systems; however, their predictability has been constrained by the ambiguous definition of the QM region. An electronically informed protocol is introduced that defines QM regions by quantifying guest‐induced orbital shifts and charge ...
Nichika Ozawa   +2 more
wiley   +1 more source

PIP<sub>2</sub>-mediated oligomerization of the endosomal sodium/proton exchanger NHE9. [PDF]

open access: yesNat Commun
Kokane S   +9 more
europepmc   +1 more source

Boosting Photo‐Pyroelectric Effect via Tunable Polarization and Interfacial Defect Engineering

open access: yesAdvanced Science, EarlyView.
This study reports Ba(Ti0.85Zr0.15)O3 nanocatalysts with enhanced polarization and oxygen‐vacancy‐rich interfaces for efficient NIR‐II photo‐pyroelectric therapy. Zr doping boosts the pyroelectric coefficient and accelerates polarization switching, while oxygen vacancies improve photothermal conversion and surface reactivity.
Yanli Huang   +13 more
wiley   +1 more source

Development and Structural Characterization of UTE‐156, a Covalent Inhibitor of the VCP/p97 AAA+ ATPase

open access: yesAdvanced Science, EarlyView.
The AAA+ ATPase Valosin‐containing protein (VCP/p97) regulates protein homeostasis by unfolding ubiquitinated substrates. Here, we describe UTE‐156, a novel irreversible covalent inhibitor that modifies Cys522 in the D2 ATPase motor domain. Although its pharmacochemical limitations preclude immediate therapeutic use, UTE‐156 serves as a valuable ...
Daniela Tamayo‐Jaramillo   +8 more
wiley   +1 more source

Structural Basis of the Membrane Association by the Conserved RocS Membrane‐Targeting Sequence in Streptococcus

open access: yesAdvanced Science, EarlyView.
Chromosome segregation in Streptococcus pneumoniae depends on RocS, a bitopic protein whose membrane‐anchoring mechanisms were unclear. Using NMR and AFM, this study reveals that the widely conserved RocS anchor binds to membranes via a conserved kink‐helix motif which inserts into lipid nanodomains.
Ana Álvarez‐Mena   +11 more
wiley   +1 more source

Assessing Molecular Mechanisms of Stress Induced Salinity Adaptation in the Juvenile Ornate Spiny Lobster, <i>Panulirus ornatus</i>. [PDF]

open access: yesInt J Mol Sci
Spencer EL   +7 more
europepmc   +1 more source

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