Integrative modelling for structural biology
We are interested in deriving chemical properties of proteins and associated small molecules directly from crystallographic studies, complemented with data mining techniques. In particular, we study systems where enzyme inhibition affects the response of an organism to changes in its environment. From ultra-high resolution structural studies we reveal electronic properties of active sites and bound ligands. Ongoing research attempts to use such information to pinpoint the mode of ligand binding, the effectors of this binding and the consequences of the interaction.
Automated identification of crystallographic ligands using sparse-density representations. Carolan CG, Lamzin VS. (2014) Acta Crystallogr D Biol Crystallogr. 70, 1844-1853. PMID: 25004962
Crystal structure of small protein crambin at 0.48 Å resolution. Schmidt A, Teeter M, Weckert E, Lamzin VS. (2011) Acta Crystallogr. F Struct. Biol. Cryst. Commun. 67, 424-428. PMID: 21505232
Atomic resolution crystal structures and quantum chemistry meet to reveal subtleties of hydroxynitrile lyase catalysis. Schmidt A, Gruber K, Kratky C, Lamzin VS. (2008) J. Biol. Chem. 283, 21827-21836. PMID: 18524775