Nandan Haloi

CryoLigATE improves ligand density resolution in cryo-EM maps using a deep learning framework, enhancing structural interpretation for drug discovery.

The paper identifies a conserved atomic interaction in inhibitory neurotransmitter receptors that stabilizes channel gating and explains disease-linked mutations.

This study uses simulations to show that phosphatidylserine induces conformational changes in ADAM10, leading to its activation and reduced antibody binding.

This paper combines AlphaFold with small-angle scattering data to predict multiple conformational states of a membrane protein under specific conditions and their transition pathways.

The paper identifies a stimulant derivative binding in a cryptic vestibular pocket of the 5-HT3A receptor using computational and experimental methods.

This paper develops a method combining generative AI and molecular dynamics to improve ligand modeling in cryo-EM maps of protein-ligand complexes.

The paper improves modeling of cryo-EM maps for membrane proteins with multiple states using generative AI and density-guided simulations.

This study uses molecular dynamics simulations and Markov state modeling to predict an open state of GABAA receptors, showing chloride ion conductance and desensitization mechanisms.