Search results
- 1.0570995 - ÚFCH JH 2024 RIV US eng J - Journal Article
Civiš, Svatopluk - Lamanec, M. - Špirko, V. - Kubišta, Jiří - Špeťko, M. - Hobza, P.
Hydrogen Bonding with Hydridic Hydrogen–Experimental Low-Temperature IR and Computational Study: Is a Revised Definition of Hydrogen Bonding Appropriate?
Journal of the American Chemical Society. Roč. 145, č. 15 (2023), s. 8550-8559. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA MŠMT EF16_019/0000778
Grant - others:ERDF(CZ) CZ.02.1.01/0.0/0.0/16_019/0000778
Institutional support: RVO:61388955
Keywords : Hydrogen * Interaction energies * Noncovalent interactions
OECD category: Physical chemistry
Impact factor: 15, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0342321File Download Size Commentary Version Access 0570995.pdf 4 4.5 MB open access Publisher’s postprint open-access - 2.0495169 - ÚMG 2019 RIV DE eng J - Journal Article
Pecina, A. - Brynda, Jiří - Vrzal, L. - Gnanasekaran, R. - Hořejší, Magdalena - Eyrilmez, S.M. - Řezáč, J. - Lepšík, M. - Řezáčová, Pavlína - Hobza, P. - Majer, P. - Veverka, V. - Fanfrlik, J.
Ranking Power of the SQM/COSMO Scoring Function on Carbonic AnhydraseII-Inhibitor Complexes.
ChemPhysChem. Roč. 19, č. 7 (2018), s. 873-879. ISSN 1439-4235. E-ISSN 1439-7641
Institutional support: RVO:68378050
Keywords : binding affinities * crystallography * lead optimization * quantum mechanics * scoring function
OECD category: Biochemistry and molecular biology
Impact factor: 3.077, year: 2018
Permanent Link: http://hdl.handle.net/11104/0288179 - 3.0373424 - BFÚ 2012 RIV GB eng J - Journal Article
Morgado, Claudio A. - Jurečka, P. - Svozil, D. - Hobza, P. - Šponer, Jiří
Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.
Physical Chemistry Chemical Physics. Roč. 12, č. 14 (2010), s. 3522-3534. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT(CZ) LC06030
Keywords : quantum chemistry * stacking * force field
Subject RIV: BO - Biophysics
Impact factor: 3.454, year: 2010
Permanent Link: http://hdl.handle.net/11104/0206526 - 4.0353281 - ÚOCHB 2011 RIV DE eng J - Journal Article
Kolář, Michal - Berka, K. - Jurečka, P. - Hobza, P.
On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes.
ChemPhysChem. Roč. 11, č. 11 (2010), s. 2399-2408. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT LC512; GA ČR GA203/06/1727
Institutional research plan: CEZ:AV0Z40550506
Keywords : dispersion energy * SAPT * noncovalent complex
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.339, year: 2010
Permanent Link: http://hdl.handle.net/11104/0192571 - 5.0352290 - ÚOCHB 2011 RIV GB eng J - Journal Article
Pitoňák, Michal - Řezáč, Jan - Hobza, P.
Spin-component csaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions.
Physical Chemistry Chemical Physics. Roč. 12, č. 33 (2010), s. 9611-9614. ISSN 1463-9076. E-ISSN 1463-9084
Grant - others:VEGA(SK) 1/0428/09; VEGA(SK) 1/0520/10; Korea Science(KR) R32-2008-000-10180-0
Institutional research plan: CEZ:AV0Z40550506
Keywords : correlation energy * spin component scaling * coupled clusters
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.454, year: 2010
Permanent Link: http://hdl.handle.net/11104/0191826 - 6.0351179 - ÚOCHB 2011 RIV US eng J - Journal Article
Berka, K. - Laskowski, R. A. - Hobza, P. - Vondrášek, Jiří
Energy Matrix of Structurally Important Side-Chain/Side-Chain Interactions in Proteins.
Journal of Chemical Theory and Computation. Roč. 6, č. 7 (2010), s. 2191-2203. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GAP208/10/0725; GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z50520701
Keywords : protein structure * DFT method * force fields * interaction energy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010
Permanent Link: http://hdl.handle.net/11104/0190986 - 7.0347778 - BFÚ 2011 RIV GB eng J - Journal Article
Zgarbová, M. - Otyepka, M. - Šponer, Jiří - Hobza, P. - Jurečka, P.
Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations.
Physical Chemistry Chemical Physics. Roč. 12, č. 35 (2010), s. 10476-10493. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA203/09/1476
Grant - others:GA MŠk(CZ) LC512; GA MŠk(CZ) GD203/09/H046
Program: LC; GD
Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702
Keywords : amber empirical potential * DFT-SAPT * compensation of errors
Subject RIV: BO - Biophysics
Impact factor: 3.454, year: 2010
Permanent Link: http://hdl.handle.net/11104/0188476 - 8.0345379 - BFÚ 2011 RIV GB eng J - Journal Article
Morgado, Claudio A. - Jurečka, P. - Svozil, D. - Hobza, P. - Šponer, Jiří
Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.
Physical Chemistry Chemical Physics. Roč. 12, č. 14 (2010), s. 3522-3534. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA AV ČR(CZ) IAA400040802; GA ČR(CZ) GA203/09/1476; GA MŠMT(CZ) LC06030
Grant - others:GA MŠk(CZ) LC512
Program: LC
Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702
Keywords : quantum chemistry * stacking * force field
Subject RIV: BO - Biophysics
Impact factor: 3.454, year: 2010
Permanent Link: http://hdl.handle.net/11104/0186660 - 9.0141232 - FGU-C 950279 RIV US eng J - Journal Article
Tesařová, E. - Gilar, M. - Hobza, P. - Kabeláč, M. - Deyl, Zdeněk - Smolková-Keulemansová, E.
Correlation between Structure of Dihydropyridine Calcium Antagonists and their Retention Behavior and Enantioseparation on the Beta-Cyclodextrin Stationary Phase in HPLC.
HRC Journal of High Resolution Chromatography. Roč. 18, - (1995), s. 597-601. ISSN 0935-6304
Impact factor: 1.909, year: 1995
Permanent Link: http://hdl.handle.net/11104/0038961