Natesan Mani

This study uses molecular dynamics simulations to show how oligomannose Fc glycans alter CD16a binding by changing energetic interactions and conformational dynamics.

This study investigates how core fucosylation affects IgG1-FcCD16a binding through molecular dynamics simulations, revealing structural and dynamic changes that reduce ADCC.

F.A.D.E. is a conversational AI platform that generates drug candidates from natural language queries, outperforming reference ligands in drug-likeness for two targets.

This study compares cleaved and uncleaved SARS-CoV-2 Spike proteins using MD simulations, showing cleavage alters conformational dynamics and allosteric communication, potentially affecting receptor binding.