13 citations · 13 across the 3 of their papers we have counts for
3 papers
Chemically Transferable Generative Backmapping of Coarse-Grained Proteins
Soojung Yang, Rafael Gómez-Bombarelli
Coarse-graining (CG) accelerates molecular simulations of protein dynamics by simulating sets of atoms as singular beads. Backmapping is the opposite operation of bringing lost ato…
Mapping the space of photoswitchable ligands and photodruggable proteins with computational modeling
Simon Axelrod, Eugene Shakhnovich, Rafael Gómez-Bombarelli
Light-activated drugs are a promising way to localize biological activity and minimize side effects. However, their development is complicated by the numerous photophysical and bio…
Representations of Materials for Machine Learning
James Damewood, Jessica Karaguesian, Jaclyn R. Lunger +4
High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning relationships among composi…