Search results
- 1.0481062 - ÚOCHB 2018 RIV GB eng J - Journal Article
Jia, C. - Zuo, W. - Yang, D. - Chen, Y. - Cao, L. - Custelcean, R. - Hostaš, Jiří - Hobza, Pavel - Glaser, R. - Wang, Y.-Y. - Yang, X.-J. - Wu, B.
Selective binding of choline by a phosphate-coordination-based triple helicate featuring an aromatic box.
Nature Communications. Roč. 8, Oct 16 (2017), č. článku 938. E-ISSN 2041-1723
R&D Projects: GA ČR(CZ) GBP208/12/G016
Institutional support: RVO:61388963
Keywords : transition metal catalysis * tetrahedral anion cage * biological recognition
OECD category: Physical chemistry
Impact factor: 12.353, year: 2017
https://www.nature.com/articles/s41467-017-00915-8
Permanent Link: http://hdl.handle.net/11104/0276672 - 2.0477880 - ÚOCHB 2018 RIV US eng J - Journal Article
Hostaš, Jiří - Řezáč, Jan
Accurate DFT-D3 Calculations in a Small Basis Set.
Journal of Chemical Theory and Computation. Roč. 13, č. 8 (2017), s. 3575-3585. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GJ16-11321Y
Institutional support: RVO:61388963
Keywords : density functional theory * molecular orbital methods * quantum chemical methods
OECD category: Physical chemistry
Impact factor: 5.399, year: 2017
Permanent Link: http://hdl.handle.net/11104/0274099 - 3.0475010 - ÚOCHB 2018 RIV US eng J - Journal Article
Sigwalt, D. - Šekutor, M. - Cao, L. - Zavalij, P. Y. - Hostaš, Jiří - Ajani, Haresh - Hobza, Pavel - Mlinaric-Majerski, K. - Glaser, R. - Isaacs, L.
Unraveling the Structure-Affinity Relationship between Cucurbit[n]urils (n=7, 8) and Cationic Diamondoids.
Journal of the American Chemical Society. Roč. 139, č. 8 (2017), s. 3249-3258. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR(CZ) GBP208/12/G016
Institutional support: RVO:61388963
Keywords : host-guest complexation * high-energy water * driving force
OECD category: Physical chemistry
Impact factor: 14.357, year: 2017
Permanent Link: http://hdl.handle.net/11104/0271891 - 4.0467351 - ÚOCHB 2017 RIV DE eng J - Journal Article
Hostaš, Jiří - Sigwalt, D. - Šekutor, M. - Ajani, Haresh - Dubecký, M. - Řezáč, Jan - Zavalij, P. Y. - Cao, L. - Wohlschlager, Ch. - Mlinaric-Majerski, K. - Isaacs, L. - Glaser, R. - Hobza, Pavel
A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]urilGuest Binding Interactions.
Chemistry - A European Journal. Roč. 22, č. 48 (2016), s. 17226-17238. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA ČR(CZ) GBP208/12/G016
Institutional support: RVO:61388963
Keywords : adamantane-/diamantane-skeleton guests * biomimetic complexes * BLYP-D3 quantum mechanical calculations * cucurbit[n]uril * host-guest complexes * primary ammonium loops
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.317, year: 2016
Permanent Link: http://hdl.handle.net/11104/0265465 - 5.0459010 - ÚOCHB 2017 RIV US eng J - Journal Article
Rai, S. K. - Singh, P. - Kumar, R. - Tewari, A. K. - Hostaš, Jiří - Gnanasekaran, Ramachandran - Hobza, Pavel
Experimental and Theoretical Study for the Assessment of the Conformational Stability of Polymethylene-Bridged Heteroaromatic Dimers: A Case of Unprecedented Folding.
Crystal Growth & Design. Roč. 16, č. 3 (2016), s. 1176-1180. ISSN 1528-7483. E-ISSN 1528-7505
R&D Projects: GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : Leonard linker compounds * central bond length * crystallographic evidence
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.055, year: 2016
Permanent Link: http://hdl.handle.net/11104/0259210 - 6.0449320 - ÚOCHB 2016 RIV US eng J - Journal Article
Hostaš, Jiří - Jakubec, Dávid - Laskowski, R. A. - Gnanasekaran, Ramachandran - Řezáč, Jan - Vondrášek, Jiří - Hobza, Pavel
Representative Amino Acid Side-Chain Interactions in Protein-DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems.
Journal of Chemical Theory and Computation. Roč. 11, č. 9 (2015), s. 4086-4092. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : basis set limit * noncovalent interactions * interaction energies
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.301, year: 2015
Permanent Link: http://hdl.handle.net/11104/0251097 - 7.0445363 - ÚOCHB 2016 RIV GB eng J - Journal Article
Cao, L. - Škalamera, D. - Zavalij, P. Y. - Hostaš, Jiří - Hobza, Pavel - Mlinaric-Majerski, K. - Glaser, R. - Isaacs, L.
Influence of hydrophobic residues on the binding of CB[7] toward diammonium ions of common ammonium center dot center dot center dot ammonium distance.
Organic & Biomolecular Chemistry. Roč. 13, č. 22 (2015), s. 6249-6254. ISSN 1477-0520. E-ISSN 1477-0539
R&D Projects: GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : continuous symmetry measures * high-energy water * driving force
Subject RIV: CC - Organic Chemistry
Impact factor: 3.559, year: 2015
Permanent Link: http://hdl.handle.net/11104/0247678 - 8.0444348 - ÚOCHB 2016 RIV US eng J - Journal Article
Jakubec, Dávid - Hostaš, Jiří - Laskowski, R. A. - Hobza, Pavel - Vondrášek, Jiří
Large-Scale Quantitative Assessment of Binding Preferences in Protein-Nucleic Acid Complexes.
Journal of Chemical Theory and Computation. Roč. 11, č. 4 (2015), s. 1939-1948. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT(CZ) LH11020
Institutional support: RVO:61388963
Keywords : DNA interactions * hydrogen bonds * recognition
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.301, year: 2015
Permanent Link: http://hdl.handle.net/11104/0247002 - 9.0429491 - ÚOCHB 2015 RIV GB eng J - Journal Article
Kolář, Michal - Hostaš, Jiří - Hobza, Pavel
The strength and directionality of a halogen bond are co-determined by the magnitude and size of the sigma-hole.
Physical Chemistry Chemical Physics. Roč. 16, č. 21 (2014), s. 9987-9996. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : adapted perturbation theory * basis set * noncovalent interactions
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.493, year: 2014
Permanent Link: http://hdl.handle.net/11104/0234609 - 10.0393972 - ÚOCHB 2014 RIV NL eng J - Journal Article
Hostaš, Jiří - Řezáč, Jan - Hobza, Pavel
On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions.
Chemical Physics Letters. Roč. 568, May 1 (2013), s. 161-166. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA ČR GBP208/12/G016
Grant - others:Operational Program Research and Development for Innovations(XE) CZ1.05/2.1.00/03/0058
Institutional support: RVO:61388963
Keywords : basis-set limit * interaction energies * wave-function * NDDO approximations * benchmark database
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.991, year: 2013
Permanent Link: http://hdl.handle.net/11104/0222330