On the Difference Between Additive and Subtractive QM/MM Calculations

by Lili Cao, Ulf Ryde
Published 2018-04-01

Multiscale Modelling of Lytic Polysaccharide Monooxygenases

by Erik D. Hedegård, Ulf Ryde
Published 2017-02-01

QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I

by Sonia Jafari, Ulf Ryde, Mehdi Irani
Published 2019-01-01

fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins

by Justin Bergmann, Max Davidson, Esko Oksanen, Ulf Ryde, Dylan Jayatilaka
Published 2020-03-01

Theoretical Insights into the Aerobic Hydrogenase Activity of Molybdenum–Copper CO Dehydrogenase

by Anna Rovaletti, Maurizio Bruschi, Giorgio Moro, Ugo Cosentino, Claudio Greco, Ulf Ryde
Published 2019-11-01

The neutron structure of urate oxidase resolves a long-standing mechanistic conundrum and reveals unexpected changes in protonation.

by Esko Oksanen, Matthew P Blakeley, Mohamed El-Hajji, Ulf Ryde, Monika Budayova-Spano
Published 2014-01-01

Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps

by Vinardas Kelpšas, Octav Caldararu, Matthew P. Blakeley, Nicolas Coquelle, Rikkert K. Wierenga, Ulf Ryde, Claes von Wachenfeldt, Esko Oksanen
Published 2021-07-01