Search results
- 1.0195076 - UOCHB-X 20030407 RIV US eng J - Journal Article
Rulíšek, Lubomír - Havlas, Zdeněk
Theoretical studies of metal ion selectivity. 3. A theoretical design of the most specific combinations of functional groups representing amino acid side chains for the selected metal ions (Co 2+ , Ni 2+ , Cu 2+ , Zn 2+ , Cd 2+ , Hg 2+ ).
Journal of Physical Chemistry. B. Roč. 107, - (2003), s. 2376-2385. ISSN 1089-5647
R&D Projects: GA ČR GA203/01/0832; GA AV ČR IAA4055103; GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4055905
Keywords : metal ion selectivity
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.679, year: 2003
Permanent Link: http://hdl.handle.net/11104/0090743 - 2.0194773 - UOCHB-X 20030079 RIV US eng J - Journal Article
Rulíšek, Lubomír - Havlas, Zdeněk
Using DFT methods for the prediction of the structure and energetics of metal-binding sites in metalloproteins.
International Journal of Quantum Chemistry. Roč. 91, - (2003), s. 504-510. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA ČR GA203/01/0832; GA AV ČR IAA4055103; GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4055905
Keywords : DFT * transition metal * metalloproteins
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.171, year: 2003
Permanent Link: http://hdl.handle.net/11104/0090444 - 3.0194657 - UOCHB-X 20020342 RIV US eng J - Journal Article
Rulíšek, Lubomír - Havlas, Zdeněk
Theoretical studies of metal ion selectivity. 2. DFT calculations of complexation energies of selected transition metal ions (Co 2+ , Ni 2+ , Cu 2+ , Zn 2+ , Cd 2+ , and Hg 2+ ) in metal-binding sites of metalloproteins.
Journal of Physical Chemistry A. Roč. 106, - (2002), s. 3855-3866. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT LN00A032; GA ČR GA203/01/0832; GA AV ČR IAA4055103; GA MŠMT LB98202
Institutional research plan: CEZ:AV0Z4055905
Keywords : metal ion selectivity
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.765, year: 2002
Permanent Link: http://hdl.handle.net/11104/0002778 - 4.0194589 - UOCHB-X 20020260 RIV CZ cze J - Journal Article
Rulíšek, Lubomír
Teoretické studium interakcí přechodných kovů s biomolekulami.
[Theoretical studies of the interactions of transition metals with biomolecules.]
Chemické listy. Roč. 96, č. 3 (2002), s. 132-144. ISSN 0009-2770. E-ISSN 1213-7103
R&D Projects: GA MŠMT LN00A032; GA ČR GA203/01/0832; GA AV ČR IAA4055103
Institutional research plan: CEZ:AV0Z4055905
Keywords : transition metals
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.336, year: 2002
Permanent Link: http://hdl.handle.net/11104/0090263 - 5.0194117 - UOCHB-X 20010199 RIV CZ cze J - Journal Article
Rulíšek, Lubomír
Metodika kvantově-chemických výpočtů systémů obsahujících přechodné kovy.
[Methods of quantum-chemical calculations of transition-metal-containing systems.]
Chemické listy. Roč. 95, č. 12 (2001), s. 796-803. ISSN 0009-2770. E-ISSN 1213-7103
R&D Projects: GA MŠMT LN00A032; GA AV ČR IAA4055103; GA ČR GA203/01/0832
Institutional research plan: CEZ:AV0Z4055905
Keywords : transition metal systems
Subject RIV: CC - Organic Chemistry
Impact factor: 0.317, year: 2001
Permanent Link: http://hdl.handle.net/11104/0089808 - 6.0127033 - BFU-R 20033121 RIV US eng J - Journal Article
Rulíšek, Lubomír - Šponer, Jiří
Outer-shell and inner-shell coordination of phosphate group to hydrated metal ions (Mg2+, Cu2+, Zn2+, Cd2+) in the presence and absence of nucleobase. The role of nonelectrostatic effects.
Journal of Physical Chemistry B. Roč. 107, č. 8 (2003), s. 1913-1923. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT LN00A032; GA AV ČR IAA4055103; GA MŠMT LB98202
Institutional research plan: CEZ:AV0Z4055905; CEZ:AV0Z5004920
Keywords : density-functional theory * ab-initio calculations * gaussian-basis sets
Subject RIV: BO - Biophysics
Impact factor: 3.679, year: 2003
Permanent Link: http://hdl.handle.net/11104/0000366 - 7.0102439 - UOCHB-X 20043300 RIV US eng J - Journal Article
Kleifeld, O. - Rulíšek, Lubomír - Bogin, O. - Frenkel, A. - Havlas, Zdeněk - Burstein, Y. - Sagi, I.
Higher metal-ligand coordination in the catalytic site of cobalt-substituted Thermoanaerobacter brockii alcohol dehydrogenase lowers the barrier for enzyme catalysis.
[Vyšší koordinační číslo kovu v katalytickém místě Co-substituované Thermoanaerobacter brockii alkohol dehydrogenázy snižuje bariéru enzymové katalýzu.]
Biochemistry. Roč. 43, č. 22 (2004), s. 7151-7161. ISSN 0006-2960
R&D Projects: GA AV ČR IAA4055103
Institutional research plan: CEZ:AV0Z4055905
Keywords : alcohol dehydrogenese * crystal structure * bond lengths
Subject RIV: CC - Organic Chemistry
Impact factor: 4.008, year: 2004
Permanent Link: http://hdl.handle.net/11104/0009790