Chemistry | Materials Science Proton-Driven Dynamic Behavior of Nanoconfined Water in Hydrophilic MXene Sheets. August 20, 2024
Oncology | Pharmacology Discovery of Potent Selective HDAC6 Inhibitors with 5-Phenyl-1-indole Fragment: Virtual Screening, Rational Design, and Biological Evaluation. July 23, 2024
Pharmacology | Traditional Chinese Medicine | Transcriptomics Construction of a multi-tissue compound-target interaction network of Qingfei Paidu decoction in COVID-19 treatment based on deep learning and transcriptomic analysis. July 22, 2024
Neurology | Pharmacology In Silico drug repurposing pipeline using deep learning and structure based approaches in epilepsy. July 17, 2024
Metabolic Disorders | Pharmacology Discovering novel Cathepsin L inhibitors from natural products using artificial intelligence. July 15, 2024
Biochemistry | Pharmacology Exploring biased activation characteristics by molecular dynamics simulation and machine learning for the μ-opioid receptor. March 21, 2024
Bioinformatics | Chemistry | Toxicology Screening of the Antagonistic Activity of Potential Bisphenol A Alternatives toward the Androgen Receptor Using Machine Learning and Molecular Dynamics Simulation. January 31, 2024
Genetics | Oncology Classification of MLH1 Missense VUS Using Protein Structure-Based Deep Learning-Ramachandran Plot-Molecular Dynamics Simulations Method. January 23, 2024
Biochemistry | Drug Discovery | Pharmacology Determination of Novel SARS-CoV-2 Inhibitors by Combination of Machine Learning and Molecular Modeling Methods. November 14, 2023
Biochemistry | Structural Biology Effect of cysteine mutation at Ca coordinating residues to the autolysis, folding and hydrophobicity of full length and mature Rand protease: molecular dynamics simulation and essential dynamics. August 23, 2023
Aquaculture | Pharmacology | Virology In silico screening of chalcones and flavonoids as potential inhibitors against yellow head virus 3C-like protease. May 1, 2023
Bioinformatics | Computational Chemistry | Pharmacology Deep learning-based molecular dynamics simulation for structure-based drug design against SARS-CoV-2. September 12, 2022