Output details
13 - Electrical and Electronic Engineering, Metallurgy and Materials
University of Central Lancashire
1-(3-Deoxy-3-fluoro-β-d-glucopyranosyl) pyrimidine derivatives as inhibitors of glycogen phosphorylase b: Kinetic, crystallographic and modelling studies
The computational aspect of this work was highlighted in Chapter 5 (“Docking of Carbohydrates into Protein Binding Sites”) of “Structural Glycobiology”, (ed. E Yuriev & PA Ramsland, 2012, CRC press, Chicago, USA) and showcased in Chapter 7 (“Quantum mechanics in Structure Based Ligand Design”) of “Protein-Ligand Interactions” (ed H. Gohlke, 2013, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany). Its role in aiding future carbohydrate docking experiments, and the applicability of high-level quantum mechanics methods for studying protein-ligand interactions is clear. The work will impact computer-aided drug design efforts on much a broader scale than just glycogen phosphorylase.
