Search results
- 1.0446363 - ÚOCHB 2016 RIV US eng J - Journal Article
Li, J. - Farrokhnia, M. - Rulíšek, Lubomír - Ryde, U.
Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods.
Journal of Physical Chemistry B. Roč. 119, č. 26 (2015), s. 8268-8284. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR(CZ) GA14-31419S
Institutional support: RVO:61388963
Keywords : multi-copper oxidases * QM/MM calculations * reduction potentials * pKa acidity constants
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.187, year: 2015
Permanent Link: http://hdl.handle.net/11104/0248367 - 2.0391780 - ÚOCHB 2014 RIV NL eng J - Journal Article
Rulíšek, Lubomír - Ryde, U.
Theoretical studies of the active-site structure, spectroscopic and thermodynamic properties, and reaction mechanism of multicopper oxidases.
Coordination Chemistry Reviews. Roč. 257, č. 2 (2013), s. 445-458. ISSN 0010-8545. E-ISSN 1873-3840
Institutional support: RVO:61388963
Keywords : multi-copper oxidases * QM/MM calculations * multireference calculations * theoretical spectroscopy
Subject RIV: CA - Inorganic Chemistry
Impact factor: 12.098, year: 2013
Permanent Link: http://hdl.handle.net/11104/0220753 - 3.0379013 - ÚOCHB 2013 RIV DE eng J - Journal Article
Shleev, S. - Andoralov, V. - Falk, M. - Reimann, C. T. - Ruzgas, T. - Srnec, Martin - Ryde, U. - Rulíšek, Lubomír
On the Possibility of Uphill Intramolecular Electron Transfer in Multicopper Oxidases: Electrochemical and Quantum Chemical Study of Bilirubin Oxidase.
Electroanalysis. Roč. 24, č. 7 (2012), s. 1524-1540. ISSN 1040-0397. E-ISSN 1521-4109
Grant - others:7th Framework Program(XE) NMP4-SL-2009-229255
Institutional research plan: CEZ:AV0Z40550506
Keywords : bilirubin oxidase * intramolecular electron transfer * rate-limiting catalytic step * reorganization energy * QM/MM calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.817, year: 2012
Permanent Link: http://hdl.handle.net/11104/0210300 - 4.0370744 - ÚOCHB 2012 RIV DE eng J - Journal Article
Heimdal, J. - Kaukonen, M. - Srnec, Martin - Rulíšek, Lubomír - Ryde, U.
Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods.
ChemPhysChem. Roč. 12, č. 17 (2011), s. 3337-3347. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : acidity constants * enzymes * free-energy * perturbation * molecular modelling * reduction potentials
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.412, year: 2011
Permanent Link: http://hdl.handle.net/11104/0204450 - 5.0367566 - ÚOCHB 2012 RIV US eng J - Journal Article
Hu, L. H. - Farrokhnia, M. - Heimdal, J. - Shleev, S. - Rulíšek, Lubomír - Ryde, U.
Reorganisation Energy for Internal Electron Transfer in Multicopper Oxidases.
Journal of Physical Chemistry B. Roč. 115, č. 45 (2011), s. 13111-13126. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : multi-copper oxidases * reorganization energy * QM/MM calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.696, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006681 - 6.0360794 - ÚOCHB 2012 RIV GB eng J - Journal Article
Srnec, Martin - Ryde, U. - Rulíšek, Lubomír
Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study.
Chemical Society. Faraday Discussions. Roč. 148, - (2011), s. 41-53. ISSN 0301-7249
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : multi-copper oxidases * QM/MM calculations * reaction mechanism * O2 bond cleavage
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0198261 - 7.0346283 - ÚOCHB 2011 RIV US eng J - Journal Article
Vancoillie, S. - Chalupský, Jakub - Ryde, U. - Solomon, E. I. - Pierloot, K. - Neese, F. - Rulíšek, Lubomír
Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases.
Journal of Physical Chemistry B. Roč. 114, č. 22 (2010), s. 7692-7702. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : g tensors * trinuclear copper clusters * multireference calculations * multicopper oxidases
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.603, year: 2010
Permanent Link: http://hdl.handle.net/11104/0005967 - 8.0326492 - ÚOCHB 2010 RIV US eng J - Journal Article
Srnec, Martin - Aquilante, F. - Ryde, U. - Rulíšek, Lubomír
Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods.
Journal of Physical Chemistry B. Roč. 113, č. 17 (2009), s. 6074-6086. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : reaction mechanism * QM/MM calculations * MnSOD * multireference calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.471, year: 2009
Permanent Link: http://hdl.handle.net/11104/0005267 - 9.0087769 - ÚOCHB 2008 RIV US eng J - Journal Article
Ryde, U. - Hsiao, Y. W. - Rulíšek, Lubomír - Solomon, E. I.
Identification of the peroxy adduct in multicopper oxidases by a combination of computational chemistry and extended X-ray absorption fine-structure measurements.
[Identifikace peroxy aduktu v multi-copper oxidázách kombinací výpočetní chemie a EXAFS (extended X-ray absorption fine -structure) měření.]
Journal of the American Chemical Society. Roč. 129, č. 4 (2007), s. 726-727. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA MŠMT LC512
Grant - others:Swedish research council(SE) NIHDK 31450
Institutional research plan: CEZ:AV0Z40550506
Keywords : multi-copper oxidases * EXAFS/QM/MM method
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 7.885, year: 2007
Permanent Link: http://hdl.handle.net/11104/0149533 - 10.0048566 - ÚOCHB 2007 RIV US eng J - Journal Article
Chalupský, Jakub - Neese, F. - Solomon, E. I. - Ryde, U. - Rulíšek, Lubomír
Multireference ab initio calculations on reaction intermediates of the multicopper oxidases.
[Multireferenční ab initio výpočty reakčních intermediátů multi-copper oxidáz.]
Inorganic Chemistry. Roč. 45, č. 26 (2006), s. 11051-11059. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA ČR GA203/05/0936; GA MŠMT LC512
Grant - others:NIH(US) DK-31450
Institutional research plan: CEZ:AV0Z40550506
Keywords : CASPT2 calculations * electronic spectra * multi-copper oxidases * reaction intermediates
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.911, year: 2006
Permanent Link: http://hdl.handle.net/11104/0003772