Highlights

to be updated

Disruption of water networks is the cause of human/mouse species selectivity in urokinase plasminogen activator (uPA) inhibitors derived from hexamethylene amiloride (HMA)

Through a joint computational and experimental studies, we revealed that the water network in the binding site plays an important role for human/mouse species selectivity in urokinase plasminogen activator (uPA) inhibitors derived from hexamethylene amiloride (HMA).

J Med. Chem. 65(3), 1933–1945 (2022)

Synthesis and biological evaluation of selective phosphonate-bearing 1,2,3-triazole-linked sialyltransferase inhibitors

This work highlights phosphonate bearing triazole-linked compounds as a promising class of synthetically accessible ST inhibitors. This work has been selected as the Cover of RSC Med Chem.

RSC Med. Chem. 12, 1680-1689 (2021)

Comparative studies of IR spectra of deprotonated serine with classical and thermostated ring polymer molecular dynamics simulations

Here we report the vibrational spectra of deprotonated serine calculated from the classical molecular dynamics (MD) simulations and thermostated ring-polymer molecular dynamics (TRPMD) simulation with DFTB3.

Struct. Dyn. 8, 054101 (2021)

An Amine–Borane System Featuring Room-Temperature Dehydrogenation and Regeneration

An amine–borane system has been discovered to deliver a reversible dehydrogenation/regeneration at room temperature.

Angew. Chem. Int. Ed. 60(21), 11725–11729 (2021)