Accelerating enzyme discovery and engineering with high-throughput screening

EU Bozkurt, EC Ørsted, DC Volke, PI Nikel - Natural Product Reports, 2025 - pubs.rsc.org
Covering: up to August 2024 Enzymes play an essential role in synthesizing value-added
chemicals with high specificity and selectivity. Since enzymes utilize substrates derived from …

[HTML][HTML] Alzheimer's Disease: Exploring Pathophysiological Hypotheses and the Role of Machine Learning in Drug Discovery

J Dominguez-Gortaire, A Ruiz… - International …, 2025 - pmc.ncbi.nlm.nih.gov
Alzheimer's disease (AD) is a major neurodegenerative dementia, with its complex
pathophysiology challenging current treatments. Recent advancements have shifted the …

[HTML][HTML] ATP-Binding Cassette and Solute Carrier Transporters: Understanding Their Mechanisms and Drug Modulation Through Structural and Modeling Approaches

A Elbahnsi, B Dudas, I Callebaut, A Hinzpeter… - Pharmaceuticals, 2024 - mdpi.com
The ATP-binding cassette (ABC) and solute carrier (SLC) transporters play pivotal roles in
cellular transport mechanisms, influencing a wide range of physiological processes and …

Predicting Protein-Protein Binding Affinity with Deep Learning: A Comparative Analysis of CNN and Transformer Models

L Chen, KFA Nasif, B Deng, S Niu… - 2024 IEEE 36th …, 2024 - ieeexplore.ieee.org
Binding affinity (BA) prediction is important for drug discovery and protein engineering. It
seeks to understand the interaction strength between proteins and their ligands (or proteins) …

Quantum Mechanics/Molecular Mechanics Simulations for Chiral-Selective Aminoacylation: Unraveling the Nature of Life.

T Ando, K Tamura - Computation, 2024 - search.ebscohost.com
Biological phenomena are chemical reactions, which are inherently non-stop** or"
flowing" in nature. Molecular dynamics (MD) is used to analyze the dynamics and energetics …

[HTML][HTML] Integrating natural product research laboratory with artificial intelligence: Advancements and breakthroughs in traditional medicine

JS Yang, SC Tsai, YM Hsu, DT Bau, CW Tsai… - …, 2024 - pmc.ncbi.nlm.nih.gov
The Natural Product Research Laboratory (NPRL) of China Medical University Hospital
(CMUH) was established in collaboration with CMUH and Professor Kuo-Hsiung Lee from …

A comparative investigation of predicted protein structures of a histidine acid phosphatase from Saccharomyces cerevisiae through molecular docking and MD …

NG Nezhad, MY Borzehandani, A Eskandari… - Journal of Proteins and …, 2025 - Springer
This study compares four predicted models of histidine acid phosphatase (HAP) from
Saccharomyces cerevisiae generated using SWISS-MODEL, YASARA, AlphaFold2, and …

Adaptive protein coevolution preserves telomere integrity

SY Lin, H Futeran, MT Levine - bioRxiv, 2024 - biorxiv.org
Many essential conserved functions depend, paradoxically, on proteins that evolve rapidly
under positive selection. How such adaptively evolving proteins promote biological …

Activating Transcription Factor 6 (ATF6): Structure, Interactions and Inhibition

S Narayanan - 2024 - diva-portal.org
The endoplasmic reticulum (ER) is a very important organelle in cellular activity, especially
in protein biosynthesis, folding, and quality control. In situations where there is stress in the …

Membrane protein folding and design: from structural prediction to protein expression

A Bonta - 2023 - iris.unipv.it
The de novo protein design involves the computational generation of novel proteins that can
fold into specific 3D structures by coupling the innovative technologies of artificial …