Search results
- 1.0443481 - ÚOCHB 2016 CZ eng A - Abstract
Fanfrlík, Jindřich - Lepšík, Martin - Řezáč, Jan - Kolář, Michal - Pecina, Adam - Nachtigallová, Dana - Hobza, Pavel
The semiempirical quantum mechanical scoring function for in-silico drug design.
Materials Structure in Chemistry, Biology, Physics and Technology. Czech and Slovak Crystallographic Association. Roč. 22, č. 1 (2015), s. 34. ISSN 1211-5894.
[Discussions in Structural Molecular Biology. Annual Meeting of the Czech Society for Structural Biology /13./. 19.03.2015-21.03.2015, Nové Hrady]
Institutional support: RVO:61388963
Keywords : drug design * SQM methods * binding
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0246294 - 2.0425312 - ÚOCHB 2014 JP eng A - Abstract
Řezáč, Jan
Benchmark databases and method development in the Cuby framework.
5th JCS International Symposium on Theoretical Chemistry. Kyoto: -, 2013. Om1.
[JCS International Symposium on Theoretical Chemistry /5./. 02.12.2013-06.12.2013, Nara]
Institutional support: RVO:61388963
Keywords : Cuby framework * noncovalent interactions * CCSD(T)/CBS
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0231218 - 3.0425281 - ÚOCHB 2014 JP eng A - Abstract
Řezáč, Jan - Šimová, Lucia - Hobza, Pavel
How accurate are "gold standard" CCSD(T)/CBS interaction energies?
5th JCS International Symposium on Theoretical Chemistry. Kyoto: -, 2013. Od4.
[JCS International Symposium on Theoretical Chemistry /5./. 02.12.2013-06.12.2013, Nara]
Institutional support: RVO:61388963
Keywords : CCSD(T) * coupled-cluster
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0231210 - 4.0398539 - ÚOCHB 2014 US eng A - Abstract
Hobza, Pavel - Řezáč, Jan - Šimová, Lucia
CCSDTQ interaction energies as a benchmark for CCSDT-level methods.
245th National Spring Meeting of the American Chemical Society (ACS). New Orleans: American Chemical Society, 2013. 31PHYS. ISSN 0065-7727.
[National Spring Meeting of the American Chemical Society /245./. 07.04.2013-11.04.2013, New Orleans]
Institutional support: RVO:61388963
Keywords : CCSDTQ * interaction energies * CCSDT-level methods
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0226024 - 5.0398538 - ÚOCHB 2014 US eng A - Abstract
Řezáč, Jan - Riley, K. E. - Hobza, Pavel
Benchmark data sets on noncovalent interaction energies and their accuracy.
245th National Spring Meeting of the American Chemical Society (ACS). New Orleans: American Chemical Society, 2013. s. 32phys. ISSN 0065-7727.
[National Spring Meeting of the American Chemical Society /245./. 07.04.2013-11.04.2013, New Orleans]
Institutional support: RVO:61388963
Keywords : noncovalent interaction energies * benchmark data
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0226023 - 6.0397377 - ÚOCHB 2014 CZ eng A - Abstract
Šimová, Lucia - Řezáč, Jan - Hobza, Pavel
How accurate are "gold standard" CCSD(T)/CBS interaction energies?
Modeling Interactions in Biomolecules 6th. Praha: MATFYZPRESS, 2013 - (Burda, J.). s. 32-32. ISBN 978-80-7378-244-3.
[Modeling Interactions in Biomolecules /6./. 16.09.2013-19.09.2013, Mariánské Lázně]
Institutional support: RVO:61388963
Keywords : CCSD(T) * coupled-cluster
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0224953 - 7.0380594 - ÚOCHB 2013 CZ eng A - Abstract
Nekardová, Michaela - Lepšík, Martin - Bazgier, V. - Berka, K. - Jorda, R. - Kryštof, V. - Řezáč, Jan - Fanfrlík, Jindřich - Hobza, Pavel
Computational structure-based approach to selectivity enhancement of purine-based inhibitors of cyclin-dependent kinases.
Biomedical Papers. Univerzita Palackého v Olomouci. Roč. 156, Suppl. 1 (2012), S85-S85. ISSN 1213-8118. E-ISSN 1804-7521.
[International Congress Natural Anticancer Drugs. 30.06.2012-04.07.2012, Olomouc]
Institutional support: RVO:61388963
Keywords : cyclin-dependent kinases
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0211260 - 8.0380593 - ÚOCHB 2013 CZ eng A - Abstract
Brahmkshatriya, Pathik - Fanfrlík, Jindřich - Řezáč, Jan - Dobeš, P. - Přenosil, Ondřej - Paruch, K. - Lepšík, Martin - Hobza, Pavel
Advanced protein-ligand scoring: successful prediction of cyclin-dependent kinase inhibition.
Biomedical Papers. Univerzita Palackého v Olomouci. Roč. 156, Suppl. 1 (2012), S76-S76. ISSN 1213-8118. E-ISSN 1804-7521.
[International Congress Natural Anticancer Drugs. 30.06.2012-04.07.2012, Olomouc]
R&D Projects: GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : semiempirical quantum mechanics * cyclin-dependent kinase 2
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0211259 - 9.0380560 - ÚOCHB 2013 CZ eng A - Abstract
Deepa, Palanisamy - Fanfrlík, Jindřich - Brahmkshatriya, Pathik - Brynda, Jiří - Cankař, P. - Kryštof, V. - Řezáč, Jan - Lepšík, Martin - Hobza, Pavel
Understanding the potency of competitive CDK2 inhibitors using quantum chemical scoring.
Biomedical Papers. Univerzita Palackého v Olomouci. Roč. 156, Suppl. 1 (2012), S75-S75. ISSN 1213-8118. E-ISSN 1804-7521.
[International Congress Natural Anticancer Drugs. 30.06.2012-04.07.2012, Olomouc]
R&D Projects: GA ČR GBP208/12/G016
Grant - others:European Science Foundation(XE) CZ.1.05/2.1.00/03.0058
Institutional support: RVO:61388963
Keywords : cyclin-dependent kinases * CDK2 * quantum chemical scoring
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0211237