Chemical Engineering | Materials Science Prediction of nanoscale thermal transport and adsorption of liquid containing surfactant at solid-liquid interface via deep learning. January 22, 2022
Chemistry | Molecular Sciences Artificial intelligence: machine learning for chemical sciences. December 27, 2021
Immunology Dynamics-Based Peptide-MHC Binding Optimization by a Convolutional Variational Autoencoder: A Use-Case Model for CASTELO. November 18, 2021
Bioinformatics | Chemistry | Computational Biology A Deep Graph Network-Enhanced Sampling Approach to Efficiently Explore the Space of Reduced Representations of Proteins. May 18, 2021
Biotechnology Design, Screening, and Testing of Non-Rational Peptide Libraries with Antimicrobial Activity: In Silico and Experimental Approaches. December 3, 2020
Biochemistry | Pharmacology Predictive modeling by deep learning, virtual screening and molecular dynamics study of natural compounds against SARS-CoV-2 main protease. August 5, 2020
Bioinformatics | Computational Biology | Molecular Biology A Machine Learning Approach for the Discovery of Ligand-Specific Functional Mechanisms of GPCRs. June 4, 2019
Biochemistry | Genetics Mechanism of glucocerebrosidase activation and dysfunction in Gaucher disease unraveled by molecular dynamics and deep learning. May 6, 2019
Biochemistry | Biophysics | Computational Chemistry Toward Achieving Efficient and Accurate Ligand-Protein Unbinding with Deep Learning and Molecular Dynamics through RAVE. May 1, 2019
Bioinformatics | Computational Biology | Structural Biology Coupling Molecular Dynamics and Deep Learning to Mine Protein Conformational Space. April 29, 2019
Other Predicting improved protein conformations with a temporal deep recurrent neural network. April 17, 2019