In silico analysis of interaction pattern switching in ligand receptor binding in Golgi α-mannosidase II induced by the protonated states of inhibitorsElectronic supplementary information (ESI) available: Contains extensive comments on computational details of the QM/MM, DF-SAPT(DFT) and FMO-PIEDA calculations together with literary references. Tabulated data used for the charts presented in the paper is included. See DOI: 10.1039/c7cp01200d

• Main Authors: Sladek, V, Kó a, J, Tokiwa, H
• Format: Journal Article
• Language: English
• Published: 17.05.2017

Golgi α-mannosidase II (GM) is a pharmaceutical target for the design of inhibitors with anticancer activity. The known potent GM inhibitors undergo complex interactions with Zn 2+ ions and the active-site amino acids, many of which contain ionisable functional groups. Herein, the physical insight i...