Neurology | Pharmacology Identification of inhibitors for neurodegenerative diseases targeting dual leucine zipper kinase through virtual screening and molecular dynamics simulations. June 10, 2024
Bioinformatics | Computational Chemistry | Structural Biology NPEX: Never give up protein exploration with deep reinforcement learning. June 5, 2024
Biochemistry | Material Science Conformations of a highly expressed Z19 α-zein studied with AlphaFold2 and MD simulations. May 8, 2024
Biochemistry | Biotechnology Predicting the Structure of Enzymes with Metal Cofactors: The Example of [FeFe] Hydrogenases. April 13, 2024
Bioinformatics | Molecular Biology | Virology Tepotinib and tivantinib as potential inhibitors for the serine/threonine kinase of the mpox virus: insights from structural bioinformatics analysis. March 26, 2024
Chemical Engineering | Materials Science Understanding cellulose pyrolysis via ab initio deep learning potential field. March 15, 2024
Chemistry | Materials Science Effect of electric fields on tungsten distribution in NaWO-WO molten salt. February 9, 2024
Bioinformatics | Computational Biology | Drug Discovery DynamicBind: predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model. February 5, 2024
Pharmacology | Virology Unraveling viral drug targets: a deep learning-based approach for the identification of potential binding sites. December 19, 2023
Chemistry | Machine Learning | Materials Science Predicting the pair correlation functions of silicate and borosilicate glasses using machine learning. December 15, 2023
Bioinformatics | Computational Biology Adaptive Sampling Methods for Molecular Dynamics in the Era of Machine Learning. December 11, 2023
Biochemistry | Molecular Biology | Structural Biology Deep learning structural insights into heterotrimeric alternatively spliced P2X7 receptors. November 30, 2023