Institute of Molecular Science and Technologies

Atomistic Origin of Structural, Vibrational, and Electronic Fingerprints in Iminopyridine Iron(II) Dichloride Complexes

Abstract Density functional theory (DFT) investigations were performed on a diverse library of iron(II) dichloride complexes bearing iminopyridine (ImPy) ligands to establish robust structure–property relationships governing their electronic and vibrational behavior. The pronounc...

Ligand binding free energy landscapes at the tubulin colchicine site from coarse-grained metadynamics

Accessing deeply buried binding sites remains a major challenge in structure-based drug discovery, where accurate description of both protein dynamics and ligand binding pathways is required. All-atom funnel metadynamics (AA-FMD) enables simulation of complete binding processes b...

Fluorene- and Xanthene-Based Redox Mediators for Li–O2 Batteries: From Spiro-Linkage to Solo Moieties

Abstract Soluble charge redox mediators (RMs) are key to improving the reversibility and efficiency of lithium–oxygen (Li–O2) batteries by facilitating the oxidation of discharge products and reducing charge overpotentials. In this work, we report on two prospective RMs, F-OMeTAD...