2 papers
q-bio.BM2025
Applied causality to infer protein dynamics and kinetics
Akashnathan Aranganathan, Eric R. Beyerle
The use of generative machine learning models, trained on the experimentally resolved structures deposited in the protein data bank, is an attractive approach to sampling conformat…
physics.bio-ph2024
Empowering AlphaFold2 for protein conformation selective drug discovery with AlphaFold2-RAVE
Xinyu Gu, Akashnathan Aranganathan, Pratyush Tiwary
Small molecule drug design hinges on obtaining co-crystallized ligand-protein structures. Despite AlphaFold2's strides in protein native structure prediction, its focus on apo stru…