Grace Arhin

Mechanism of molecular recognition revealed through dynamic drug binding pathways to SARS-CoV-2 main protease

This study reveals the molecular mechanism of nirmatrelvir binding to SARS-CoV-2 main protease using combined NMR titrations and weighted ensemble simulations, identifying two distinct binding pathways and key residues involved in resistance.

In silico discovery of compounds targeting NPSL2: a regulatory element in the human oncomiR-1 primary microRNA.

The paper identifies eight small molecules that bind to NPSL2, a regulatory element in oncomiR-1, using virtual screening and experimental validation.

Integrated in silico and experimental screening identifies novel ligands that target precursor microRNA-31 at the Dicer cleavage site

The paper identifies novel ligands that bind to the Dicer cleavage site of pre-miR-31 through in silico screening and experimental validation.