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NAC4ED: A high-throughput computational platform for the rational design of enzyme activity and substrate selectivity.
mLife
December 2024
Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development School of Chemistry and Molecular Engineering, East China Normal University Shanghai China.
In silico computational methods have been widely utilized to study enzyme catalytic mechanisms and design enzyme performance, including molecular docking, molecular dynamics, quantum mechanics, and multiscale QM/MM approaches. However, the manual operation associated with these methods poses challenges for simulating enzymes and enzyme variants in a high-throughput manner. We developed the NAC4ED, a high-throughput enzyme mutagenesis computational platform based on the "near-attack conformation" design strategy for enzyme catalysis substrates.
View Article and Find Full Text PDF[Progress in applications of ambient ionization mass spectrometry for lipids identification].
Se Pu
January 2025
Key Laboratory of Radiopharmaceuticals, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.
Lipids are indispensable components of living organisms and play pivotal roles in cell-membrane fluidity, energy provision, and neurotransmitter transmission and transport. Lipids can act as potential biomarkers of diseases given their abilities to indicate cell-growth status. For example, the lipid-metabolism processes of cancer cells are distinct from those of normal cells owing to their rapid proliferation and adaptation to ever-changing biological environments.
View Article and Find Full Text PDFCRISPR/Cas12a-Powered Electrochemical Platform for Dual-miRNA Detection via an AND Logic Circuit.
Anal Chem
December 2024
Key Laboratory for Biorheological Science and Technology of Ministry of Education, Bioengineering College of Chongqing University, Chongqing 400044, PR China.
The CRISPR/Cas technology shows great potential in molecular detection and diagnostics. However, it is still challenging to detect multiple targets simultaneously using the CRISPR-Cas system. Herein, we ingeniously leverage the synergistic effect of two short single-stranded DNA activators to construct a CRISPR/Cas12a-driven electrochemical sensing platform based on an AND logic circuit ("AND" LC-CRISPR) for the simultaneous detection of dual miRNAs.
View Article and Find Full Text PDFSpray-dried cyclophosphamide-loaded polyhydroxyalkanoate microparticles: design and characterization.
ADMET DMPK
October 2024
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk 660041, Russia.
Background And Purpose: Cyclophosphamide (CP) is a widely used antitumor and immunosuppressive drug, but it is highly cytotoxic and has carcinogenic and teratogenic potential. To reduce adverse effects of CP therapy and the frequency of its administration, the microencapsulation of CP into biodegradable polymeric matrices can be performed. However, according to the literature, only a few polymers were found suitable to encapsulate CP and achieve its' sustained release.
View Article and Find Full Text PDFAn Approach for Modeling and Simulation of Virtual Sensors in Automatic Control Systems Using Game Engines and Machine Learning.
Sensors (Basel)
November 2024
CTS-Uninova & LASI, Campus de Caparica, 2829-516 Caparica, Portugal.
We live in an era characterized by Society 4.0 and Industry 4.0 where successive innovations that are more or less disruptive are occurring.
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