Search results
- 1.0370773 - ÚOCHB 2012 RIV CZ eng J - Journal Article
Riley, K. E. - Murray, J. S. - Fanfrlík, Jindřich - Řezáč, Jan - Solá, R. J. - Concha, M. C. - Ramos, F. M. - Politzer, P.
Halogen bond tunability I: the effects of aromatic fluorine substitution on the strenghts of halogen-bonding interactions involving chlorine, bromine, and iodine.
Journal of Molecular Modeling. Roč. 17, č. 12 (2011), s. 3309-3318. ISSN 1610-2940. E-ISSN 0948-5023
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : bromobenzenes * chlorobenzenes * electrostatic potentials * fluorine substitution * halogen bonding * iodobenzenes * tunability
Subject RIV: CC - Organic Chemistry
Impact factor: 1.797, year: 2011
Permanent Link: http://hdl.handle.net/11104/0204471 - 2.0353286 - ÚOCHB 2011 RIV US eng J - Journal Article
Riley, K. E. - Pitoňák, Michal - Jurečka, P. - Hobza, Pavel
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories.
Chemical Reviews. Roč. 110, č. 9 (2010), s. 5023-5063. ISSN 0009-2665. E-ISSN 1520-6890
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : non covalent interactions * wave function theories * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 33.033, year: 2010
Permanent Link: http://hdl.handle.net/11104/0192574 - 3.0342586 - ÚOCHB 2011 RIV US eng J - Journal Article
Riley, K. E. - Pitoňák, Michal - Černý, Jiří - Hobza, Pavel
On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H...pi): WFT and DFT Calculations.
Journal of Chemical Theory and Computation. Roč. 6, č. 1 (2010), s. 66-80. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z50520701
Keywords : biomolecular binding motifs * geometry * hydrogen-bonding
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010
Permanent Link: http://hdl.handle.net/11104/0185284File Download Size Commentary Version Access Riley_JChemTheorComput_6_66_10.pdf 9 2.7 MB Publisher’s postprint require - 4.0324799 - ÚOCHB 2009 RIV US eng J - Journal Article
Berka, Karel - Laskowski, R. - Riley, K. E. - Hobza, Pavel - Vondrášek, Jiří
Representative amino acid side chain interactions in proteins. A comparison of highly accurate correlated ab initio quantum chemical and empirical potential procedures.
[Reprezentativní interakce aminokyselin v proteinech: srovnání přesných ab-initio kvantově chemických výpočtů s empirickými potenciály.]
Journal of Chemical Theory and Computation. Roč. 5, č. 4 (2009), s. 982-992. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA203/05/0009; GA ČR(CZ) GD203/05/H001; GA AV ČR IAA400550510; GA MŠMT LC512
Grant - others:NSF(US) EPS-0701525
Institutional research plan: CEZ:AV0Z40550506
Keywords : amino acid * ab initio methods * empirical potentials
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.804, year: 2009
Permanent Link: http://hdl.handle.net/11104/0172408