Search results
- 1.0422177 - ÚOCHB 2014 RIV CZ eng J - Journal Article
Riley, Kevin Eugene - Murray, J. S. - Fanfrlík, Jindřich - Řezáč, Jan - Solá, R. J. - Concha, M. C. - Ramos, F. M. - Politzer, P.
Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds.
Journal of Molecular Modeling. Roč. 19, č. 11 (2013), s. 4651-4659. ISSN 1610-2940. E-ISSN 0948-5023
R&D Projects: GA ČR GBP208/12/G016
Grant - others:Operational Program Research and Development for Innovations(XE) CZ.1.05/2.1.00/03.0058
Institutional support: RVO:61388963
Keywords : dispersion * electrostatics * halogen bonding * noncovalent interactions
Subject RIV: CE - Biochemistry
Impact factor: 1.867, year: 2013
Permanent Link: http://hdl.handle.net/11104/0228373 - 2.0422118 - ÚOCHB 2014 RIV US eng J - Journal Article
Fanfrlík, Jindřich - Brahmkshatriya, Pathik - Řezáč, Jan - Jílková, Adéla - Horn, Martin - Mareš, Michael - Hobza, Pavel - Lepšík, Martin
Quantum Mechanics-Based Scoring Rationalizes the Irreversible Inactivation of Parasitic Schistosoma mansoni Cysteine Peptidase by Vinyl Sulfone Inhibitors.
Journal of Physical Chemistry B. Roč. 117, č. 48 (2013), s. 14973-14982. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR GBP208/12/G016; GA ČR GA203/09/1585; GA MŠMT LH12023
Grant - others:European Science Fund(XE) CZ.1.05/2.1.00/03.0058
Institutional support: RVO:61388963
Keywords : density-functional theory * protein-ligand * drug design
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.377, year: 2013
Permanent Link: http://hdl.handle.net/11104/0228354 - 3.0421034 - ÚOCHB 2014 RIV US eng J - Journal Article
Dubecký, M. - Jurečka, P. - Derian, R. - Hobza, Pavel - Otyepka, M. - Mitas, L.
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy.
Journal of Chemical Theory and Computation. Roč. 9, č. 10 (2013), s. 4287-4292. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GBP208/12/G016
Grant - others:Operational Program Research and Development for Innovations(XE) CZ.1.05/2.1.00/03.0058; Operational Program Education for Competitiveness(XE) CZ.1.07/2.3.00/30.0004; Operational Program Education for Competitiveness(XE) CZ.1.07/2.3.00/20.0058
Institutional support: RVO:61388963
Keywords : Gaussian-basis sets * wave-functions * electronic-structure
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.310, year: 2013
Permanent Link: http://hdl.handle.net/11104/0227463 - 4.0394209 - ÚOCHB 2014 RIV US eng J - Journal Article
Haldar, Susanta - Spiwok, V. - Hobza, Pavel
On the Association of the Base Pairs on the Silica Surface Based on Free Energy Biased Molecular Dynamics Simulation and Quantum Mechanical Calculations.
Journal of Physical Chemistry C. Roč. 117, č. 21 (2013), s. 11066-11075. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA ČR GBP208/12/G016
Grant - others:Operational Program Research and Development for Innovations(XE) CZ.1.05/2.1.00/03.0058
Institutional support: RVO:61388963
Keywords : isolated snall peptides * center-dot-thymine * force-field * ab-initio * stacked structures * atomic charges
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.835, year: 2013
Permanent Link: http://hdl.handle.net/11104/0222541 - 5.0394206 - ÚOCHB 2014 RIV NL eng J - Journal Article
Brahmkshatriya, Pathik - Dobeš, P. - Fanfrlík, Jindřich - Řezáč, Jan - Paruch, K. - Bronowska, A. - Lepšík, Martin - Hobza, Pavel
Quantum Mechanical Scoring: Structural and Energetic Insights into Cyclin-Dependent Kinase 2 Inhibition by Pyrazolo[1,5-a]pyrimidines.
Current Computer-Aided Drug Design. Roč. 9, č. 1 (2013), s. 118-129. ISSN 1573-4099. E-ISSN 1875-6697
R&D Projects: GA ČR GBP208/12/G016
Grant - others:Operational Program Research and Development for Innovations(XE) CZ.1.05/2.1.00/03.0058
Institutional support: RVO:61388963
Keywords : binding affinity * cyclin-dependent kinase 2 * QM/SQM/MM * PM6 * pyrazolo[1,5-a]pyrimidine * semiempirical quantum mechanics * scoring function
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.942, year: 2013
Permanent Link: http://hdl.handle.net/11104/0222539 - 6.0393877 - ÚOCHB 2014 RIV US eng J - Journal Article
Riley, Kevin Eugene - Hobza, Pavel
On the importance and origin of aromatic interactions in chemistry and biodisciplines.
Accounts of Chemical Research. Roč. 46, č. 4 (2013), s. 927-936. ISSN 0001-4842. E-ISSN 1520-4898
R&D Projects: GA ČR GBP208/12/G016
Grant - others:Operational Program Research and Development for Innovations(XE) CZ.1.05/2.1.00/03.0058
Institutional support: RVO:61388963
Keywords : pi-pi interactions * potential-energy surface * ab-initio calculation * benzene dimer * intermolecular interaction * protein rubredoxin
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 24.348, year: 2013
Permanent Link: http://hdl.handle.net/11104/0222286 - 7.0392458 - ÚOCHB 2014 RIV US eng J - Journal Article
Lazar, P. - Zhang, S. - Šafářová, K. - Li, Q. - Froning, J. P. - Granatier, Jaroslav - Hobza, Pavel - Zbořil, R. - Besenbacher, F. - Dong, M. - Otyepka, M.
Quantification of the Interaction Forces between Metals and Graphene by Quantum Chemical Calculations and Dynamic Force Measurements under Ambient Conditions.
ACS Nano. Roč. 7, č. 2 (2013), s. 1646-1651. ISSN 1936-0851. E-ISSN 1936-086X
R&D Projects: GA ČR GBP208/12/G016
Grant - others:European Regional Development Fund(XE) CZ.1.05/2.1.00/03.0058; GA MŠk(CZ) EE2.3.20.0017
Program: EE
Institutional support: RVO:61388963
Keywords : graphene * nanoparticle * interaction energy * gold * platinum * copper
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 12.033, year: 2013
Permanent Link: http://hdl.handle.net/11104/0221318 - 8.0391781 - ÚOCHB 2014 RIV GB eng J - Journal Article
Kolář, Michal - Hobza, Pavel - Bronowska, A. K.
Plugging the explicit sigma-holes in molecular docking.
Chemical Communications. Roč. 49, č. 10 (2013), s. 981-983. ISSN 1359-7345. E-ISSN 1364-548X
R&D Projects: GA ČR GBP208/12/G016
Grant - others:European Science Fund(XE) CZ.1.05/2.1.00/03.0058
Institutional support: RVO:61388963
Keywords : halogen * atoms * force-field
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 6.718, year: 2013
Permanent Link: http://hdl.handle.net/11104/0220754 - 9.0388913 - ÚOCHB 2013 RIV NL eng J - Journal Article
Karlický, F. - Otyepka, M. - Schröder, Detlef
Ligand effects on single-electron transfer of isolated iron atoms in the gaseous complexes [(OC)(m)Fe(OH2)(n)](+) (m, n=0-2, m plus n=1, 2).
International Journal of Mass Spectrometry. Roč. 330, 15 Dec (2012), s. 95-99. ISSN 1387-3806. E-ISSN 1873-2798
R&D Projects: GA ČR GBP208/12/G016
Grant - others:GA ČR(CZ) GPP208/11/P463; European Regional Development Fund(XE) CZ.1.05/2.1.00/03.0058; GA MŠk(CZ) EE2.3.20.0017
Program: EE
Institutional support: RVO:61388963
Keywords : electron transfer * iron carbonyl * microhydration * neutralization-reionization mass * spectrometry * redox transitions
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.142, year: 2012
Permanent Link: http://hdl.handle.net/11104/0217889 - 10.0381024 - ÚOCHB 2013 RIV US eng J - Journal Article
Granatier, Jaroslav - Lazar, P. - Prucek, R. - Šafářová, K. - Zbořil, R. - Otyepka, M. - Hobza, Pavel
Interaction of Graphene and Arenes with Noble Metals.
Journal of Physical Chemistry C. Roč. 116, č. 26 (2012), s. 14151-14162. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA ČR GBP208/12/G016
Grant - others:GA MŠk(CZ) EE2.3.20.0017; European Regional Development Fund(XE) CZ.1.05/2.1.00/03.0058; GA ČR(CZ) GAP208/10/1742
Program: EE; GA
Institutional research plan: CEZ:AV0Z40550506
Keywords : density-functional theory * effective core potentials * augmented-wave method * active catalysts
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.814, year: 2012
Permanent Link: http://hdl.handle.net/11104/0211588