Search results
- 1.0547276 - ÚOCHB 2022 RIV US eng J - Journal Article
Kaminský, Jakub - Horáčková, Františka - Biačková, Nina - Hubáčková, Tereza - Socha, Ondřej - Kubelka, J.
Double Hydrogen Bonding Dimerization Propensity of Aqueous Hydroxy Acids Investigated Using Vibrational Optical Activity.
Journal of Physical Chemistry B. Roč. 125, č. 41 (2021), s. 11350-11363. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT LTAUSA18085; GA ČR(CZ) GA19-19561S; GA MŠMT(CZ) EF16_019/0000729
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : circular-dichroism spectra * normal-mode optimization * D-lactic acid
OECD category: Physical chemistry
Impact factor: 3.466, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpcb.1c05480
Permanent Link: http://hdl.handle.net/11104/0323550 - 2.0359110 - ÚOCHB 2012 RIV US eng J - Journal Article
Kaminský, Jakub - Kubelka, J. - Bouř, Petr
Theoretical Modeling of Peptide .alpha.-Helical Circular Dichroism in Aqueous Solution.
Journal of Physical Chemistry A. Roč. 115, č. 9 (2011), s. 1734-1742. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA AV ČR IAA400550702; GA ČR GPP208/10/P356; GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200550902
Institutional research plan: CEZ:AV0Z40550506
Keywords : circular dichroism * DFT * transition dipole coupling
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006425 - 3.0359011 - ÚOCHB 2012 RIV US eng J - Journal Article
Kaminský, Jakub - Bouř, Petr - Kubelka, J.
Simulations of the Temperature Dependence of Amide I Vibration.
Journal of Physical Chemistry A. Roč. 115, č. 1 (2011), s. 30-34. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA AV ČR IAA400550702; GA ČR GPP208/10/P356
Grant - others:AV ČR(CZ) M200550902; NSF(US) CAREER 0846140
Institutional research plan: CEZ:AV0Z40550506
Keywords : IR * peptides * simulations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006418 - 4.0342839 - ÚOCHB 2011 RIV US eng J - Journal Article
Paulson, L. O. - Kaminský, Jakub - Anderson, D. T. - Bouř, Petr - Kubelka, J.
Theoretical Study of Vibrationally Averaged Dipole Moments for the Ground and Excited C=O Stretching States of trans-Formic Acid.
Journal of Chemical Theory and Computation. Roč. 6, č. 3 (2010), s. 817-827. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA202/07/0732; GA AV ČR IAA400550702
Grant - others:CAREER(US) 0846140; AV ČR(CZ) M200550902
Institutional research plan: CEZ:AV0Z40550506
Keywords : dipole moments * theoretical modelling * vibrational averaging
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010
Permanent Link: http://hdl.handle.net/11104/0185461 - 5.0326807 - ÚOCHB 2010 RIV US eng J - Journal Article
Kubelka, J. - Bouř, Petr
Simulation of vibrational spectra of large molecules by arbitrary time propagation.
Journal of Chemical Theory and Computation. Roč. 5, č. 1 (2009), s. 200-207. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702
Institutional research plan: CEZ:AV0Z40550506
Keywords : vibrational spectra * harmonic approximation * Fourier techniques
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.804, year: 2009
Permanent Link: http://hdl.handle.net/11104/0173800 - 6.0194400 - UOCHB-X 20020066 RIV US eng J - Journal Article
Bouř, Petr - Kubelka, J. - Keiderling, T. A.
Ab initio quantum mechanical models of peptide helices and their vibrational spectra.
Biopolymers. Roč. 65, - (2002), s. 45-59. ISSN 0006-3525. E-ISSN 1097-0282
R&D Projects: GA AV ČR IAA4055104; GA ČR GA203/01/0031
Institutional research plan: CEZ:AV0Z4055905
Keywords : peptide secondary structure
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.372, year: 2002
Permanent Link: http://hdl.handle.net/11104/0090077 - 7.0193720 - UOCHB-X 20000072 RIV US eng J - Journal Article
Silva, R. A. G. D. - Kubelka, J. - Bouř, Petr - Decatur, S. M. - Keiderling, T. A.
Site-specific conformational determination in thermal unfolding studies of helical peptides using vibrational circular dichroism with isotopic substitution.
Proceedings of the National Academy of Sciences of the United States of America. Roč. 97, č. 15 (2000), s. 8318-8323. ISSN 0027-8424. E-ISSN 1091-6490
R&D Projects: GA ČR GA203/97/P002
Grant - others:NIH(US) GM/OD55897; ACS(US) 35443-AC4
Institutional research plan: CEZ:AV0Z4055905
Subject RIV: CC - Organic Chemistry
Impact factor: 10.789, year: 2000
Permanent Link: http://hdl.handle.net/11104/0089414 - 8.0193719 - UOCHB-X 20000071 RIV US eng J - Journal Article
Bouř, Petr - Kubelka, J. - Keiderling, T. A.
Simulations of oligopeptide vibrational CD: effects of isotopic labeling.
Biopolymers. Roč. 53, - (2000), s. 380-395. ISSN 0006-3525. E-ISSN 1097-0282
R&D Projects: GA ČR GA203/97/P002
Grant - others:NIH(US) GM30147
Institutional research plan: CEZ:AV0Z4055905
Subject RIV: CC - Organic Chemistry
Impact factor: 2.405, year: 2000
Permanent Link: http://hdl.handle.net/11104/0089413 - 9.0043934 - ÚOCHB 2007 RIV US eng J - Journal Article
Kim, J. - Huang, R. - Kubelka, J. - Bouř, Petr - Keiderling, T. A.
Simulation of infrared spectra for beta-hairpin peptides stabilized by an Aib-Gly turn sequence: Correlation between conformational fluctuation and vibrational coupling.
[Simulace infračervených spekter beta-hairpinových peptidů stabilizovaných sekvencí Aib-Gly. Korelace mezi conformační flexibilitou a vibračními interakcemi.]
Journal of Physical Chemistry B. Roč. 110, č. 46 (2006), s. 23590-23602. ISSN 1520-6106. E-ISSN 1520-5207
Grant - others:NSF(US) CHE03-16014
Institutional research plan: CEZ:AV0Z40550506
Keywords : beta-hairpin * peptides * vibrational spectra
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.115, year: 2006
Permanent Link: http://hdl.handle.net/11104/0003710 - 10.0043228 - ÚOCHB 2007 RIV NL eng J - Journal Article
Kubelka, J. - Kim, J. - Bouř, Petr - Keiderling, T. A.
Contribution of transition dipole coupling to amide coupling in IR spectra of peptide secondary structures.
[Příspěvek oscilátorového mechanismu k infračerveným spektrům sekundárních konformací peptidů.]
Vibrational Spectroscopy. Roč. 42, č. 1 (2006), s. 63-73. ISSN 0924-2031. E-ISSN 1873-3697
Grant - others:NSF(US) CHE03-16014
Institutional research plan: CEZ:AV0Z40550506
Keywords : transition dipole coupling * peptides * infrared spectra
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.880, year: 2006
Permanent Link: http://hdl.handle.net/11104/0136272