Gaurav Goel

This study uses molecular dynamics simulations to analyze how HIF-2 ligands differentially affect the structure, dynamics, and transcriptional activity of the HIF-2/ARNT complex, enabling high-throughput virtual screening.

The paper develops a computational pipeline using a protein language model and deep learning to screen high-affinity antibodies for a disordered protein target without prior binder information.

The paper designs peptides to inhibit SARS-CoV-2 RdRp complexation by targeting the nsp7-nsp12 interface using structural bioinformatics and molecular dynamics.