Search results
- 1.0485485 - ÚOCHB 2018 DE eng A - Abstract
Eyrilmez, Saltuk M. - Lepšík, Martin - Hobza, Pavel - Fanfrlík, Jindřich - Hnyk, Drahomír
Interactions of binary twinned-icosahedral [B21H18]- with cyclodextrins.
WATOC 2017. 11th Triennial Congress of the World Association of Theoretical and Computational Chemists. Munich: World Association of Theoretical and Computational Chemists, 2017. PO3.277.
[WATOC 2014. Triennial Congress of the World Association of Theoretical and Computational Chemists /10./. 27.08.2017-01.09.2017, Munich]
Institutional support: RVO:61388963 ; RVO:61388980
Keywords : cyclodextrin * boron hydride anions
Subject RIV: CF - Physical ; Theoretical Chemistry; CA - Inorganic Chemistry (UACH-T)
Permanent Link: http://hdl.handle.net/11104/0280736 - 2.0459939 - ÚOCHB 2017 CZ eng A - Abstract
Lepšík, Martin - Ajani, Haresh - Haldar, Susanta - Fanfrlík, Jindřich - Hobza, Pavel
Explicit-solvent effects in protein-ligand binding: Molecular dynamics complements quantum mechanical scoring.
Prague Protein Spring Meeting 2016: Proteins and their Design. Praha: Ústav organické chemie a biochemie AV ČR, 2016. s. 69. ISBN 978-80-86241-55-5.
[Prague Protein Spring Meeting 2016: Proteins and their Design /4./. 05.05.2016-08.05.2016, Praha]
Institutional support: RVO:61388963
Keywords : explicit-solvent molecular dynamics * quantum mechanical methods * noncovalent interactions
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0260098 - 3.0443481 - 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 - 4.0433595 - ÚOCHB 2015 HU eng A - Abstract
Dubecký, M. - Jurečka, P. - Derian, R. - Mitas, L. - Hobza, Pavel - Otyepka, M.
Noncovalent interactions by quantum Monte Carlo.
CESTC 2014. Central European Symposium on Theoretical Chemistry. Nagybörzsöny: -, 2014.
[CESTC 2014. Central European Symposium on Theoretical Chemistry. 21.09.2014-25.09.2014, Nagybörzsöny]
Institutional support: RVO:61388963
Keywords : noncovalent interactions * quantum chemistry * FN-DMC
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0237798 - 5.0433585 - ÚOCHB 2015 HU eng A - Abstract
Granatier, J. - Biskupič, S. - Hobza, Pavel
The nature of binding of Zn, Cd and Hg metal atoms to benzene and coronere.
CESTC 2014. Central European Symposium on Theoretical Chemistry. Nagybörzsöny: -, 2014.
[CESTC 2014. Central European Symposium on Theoretical Chemistry. 21.09.2014-25.09.2014, Nagybörzsöny]
Institutional support: RVO:61388963
Keywords : aromatic molecules * metal surfaces * WFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0237796 - 6.0433561 - ÚOCHB 2015 HU eng A - Abstract
Melicherčík, M. - Pitoňák, M. - Kellö, V. - Hobza, Pavel - Neogrády, P.
Accurate noncovalent interaction CCSD(T) calculations of large systems with off-center gaussian basis set functions.
CESTC 2014. Central European Symposium on Theoretical Chemistry. Nagybörzsöny: -, 2014.
[CESTC 2014. Central European Symposium on Theoretical Chemistry. 21.09.2014-25.09.2014, Nagybörzsöny]
Institutional support: RVO:61388963
Keywords : CCSD(T) * noncovalent interactions
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0237793 - 7.0425281 - 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 - 8.0398539 - 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 - 9.0398538 - 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 - 10.0397377 - 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