Results 191 to 200 of about 4,311,294 (371)

Dipiperazine‐Phenyl Derivatives Based on Convergent Molecular Platforms Can Reverse Multidrug Resistance in Gram‐Negative Bacteria by Inhibiting Efflux and Permeabilizing Cell Membranes

open access: yesAdvanced Science, EarlyView.
By integrating a convergent molecular platform strategy, this study designed a novel dual‐target C5 to combat multidrug‐resistant Gram‐negative bacteria. C5 synergistically enhances antibiotic efficacy by inhibiting efflux pumps and increasing bacterial membrane permeability.
Jiale Dong   +11 more
wiley   +1 more source

A Dynamic Gate Enables Regioselective Hydroxylation of Free Arginine by a Non‐Canonical Heme Enzyme

open access: yesAdvanced Science, EarlyView.
The YqcI/YcgG enzyme AglA employs a unique “sandwich” fold and a dynamic gating mechanism to selectively hydroxylate AMPn‐Arg at Nε. Site‐directed mutations reprogram regioselectivity or enable activity on free arginine by altering hydrogen‐bond networks, precisely positioning substrates.
Yuan Sun   +12 more
wiley   +1 more source

A real-time virtual machine for task placement in loosely-coupled computer systems. [PDF]

open access: yesHeliyon, 2019
Elsedfy MO   +3 more
europepmc   +1 more source

DualPG‐DTA: A Large Language Model‐Powered Graph Neural Network Framework for Enhanced Drug‐Target Affinity Prediction and Discovery of Novel CDK9 Inhibitors Exhibiting in Vivo Anti‐Leukemia Activity

open access: yesAdvanced Science, EarlyView.
This study introduces DualPG‐DTA, a framework integrating two pre‐trained models to generate molecular and protein representations. It constructs dual graphs processed by specialized neural networks with dynamic attention for feature fusion, achieving superior benchmark performance.
Yihao Chen   +7 more
wiley   +1 more source

Learned Conformational Space and Pharmacophore Into Molecular Foundational Model

open access: yesAdvanced Science, EarlyView.
The Ouroboros model introduces two orthogonal modules within a unified framework that independently learn molecular representations and generate chemical structures. This design enables flexible optimization strategies for each module and faithful structure reconstruction without prompts or noise.
Lin Wang   +8 more
wiley   +1 more source

myChEMBL: a virtual machine implementation of open data and cheminformatics tools [PDF]

open access: hybrid, 2013
Rodrigo Ochoa   +4 more
openalex   +1 more source

Principles for Rigorous Design and Application of Synthetic Microbial Communities

open access: yesAdvanced Science, EarlyView.
SynComs are artificially designed to enable inter‐species metabolic interactions, metabolic division of labor, and ecological interactions that can elicit phenotypes like colonization stability and environmental adaptation. This systematic review explores the processes used to construct SynComs, the assessment of the mechanisms of metabolic interaction
Yuxiao Zhang   +21 more
wiley   +1 more source

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