Ulf Ryde
Contact
Prof. Ulf Ryde
Univ. of Lund
POBox 124
SE-221 00 Lund
Sweden
website,
mail
Expertise
Metals: Fe,
Co,
Ni,
Cu,
Zn,
Mn,
Mo, W, Ca, Mg
Techniques: DFT, QM/MM, Quantum refinement, QM/MM+EXAFS, Free-energy perturbations
Resources: Computers
Recent publications
U. Ryde
"Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry"
Dalton Trans. 2007, 607-625
[abstract]
DOI: 10.1039/b614448a
L. Hu, M. Farrokhnia, J. Heimdal, S. Shleev, L. Rulíšek, and U. Ryde
"Reorganization Energy for Internal Electron Transfer in Multicopper Oxidases"
J. Phys. Chem. B 2011, 115, 13111-13126
[abstract]
DOI: 10.1021/jp205897z
L. Rulíšek, and U. Ryde
"Theoretical studies of the active-site structure, spectroscopic and thermodynamic properties, and reaction mechanism of multicopper oxidases"
Coord. Chem. Rev. 2013, 257, 445-458
[abstract]
DOI: 10.1016/j.ccr.2012.04.019
L. Hu, P. Söderhjelm, and U. Ryde
"Accurate Reaction Energies in Proteins Obtained by Combining QM/MM and Large QM Calculations"
J. Chem. Theory Comput. 2013, 9, 640-649
[abstract]
DOI: 10.1021/ct3005003
M.G. Delcey, K. Pierloot, Q.M. Phung, S. Vancoillie, R. Lindh, and U. Ryde
"Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase"
Phys. Chem. Chem. Phys. 2014, 16, 7927-7938
[abstract]
DOI: 10.1039/C4CP00253A
