Petr Bour, Prof., RNDr., DSc.

 Welcome to my page

hanicka.uochb.cas.cz

Leading research scientist at The Institute of Organic Chemistry and Biochemistry

Professor of chemistry at The Institute of Chemical Technology, Department of Analytical Chemistry

Teaching also at The Charles University, Faculty of Mathematics and Physics

Lecture notes, scripta

Themes for PhD. students

International collaboration

University of Illinois at Chicago, Department of Chemistry

University of Calgary, Department of Chemistry

University of Szeged

University of Tromso

University of Wyoming


Contact

Mail/physical UOCHB AVCR, Flemingovo nam. 2, 16610, Praha 6, Czech Republic
E-Mail bour#uochb.cas.cz
Telephone (420)-220-183-348

Curriculum Vitae


Research Interest

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Scientific Publications

[252] Bufka, J.; Vankova, L.; Sykora, J.; Daumova, M.; Bour, P.; Schwarz, J. Heliyon 2024,10, e36231. "Insights into the molecular basis of gastric mucosa as a first step for using Raman microscopy in paediatrics." pdf

[251] Taniguchi, T.; Agbo, D. O.; Yang, Q.; Kapitan, J,; Wu, T.; Oyama, S.; Akai, S.; Sawama, Y.; Bour, P. Phys. Chem. Chem. Phys. 2024,26, 21568. "Raman optical activity study of deuterated sugars: deuterium labelling as a tool for structural analysis." pdf

[250] Skrna; O; Kessler, J.; Liu, Z.; Che, S.; Bour, P. J. Phys. Chem. C. 2024, 128, 12649-12656. "Reproduction of Chiral Anisotropy in Surface-Enhanced Raman Scattering on Gold Nanowires by Computational Modeling." pdf

[249] Halat, M.; Zajac, G.; Andrushchenko, V.; Bour, P.; Baranski, R.; Pajor,K.; Baranska. M. Angew. Chem.Int. Ed. 2024, e202300219. "Induced Chirality in Canthaxanthin Aggregates Reveals Multiple Levels of Supramolecular Organization." pdf

[248] Beresova, M.; Bufka, J.; Safarik, M.; Bour, P.; Sebestik, J. Spectrochim. Acta A 2024, 309, 123852. "Conformations and hydration of halopropionic acids studied by molecular dynamics and Raman optical activity." pdf

[247] Osifova, Z.; Kalvoda, T; Galgonek, J.; Culka, M.; Vondrasek, J.; Bour, P.; Bednarova, L.; Andrushchenko, V.; Dracinsky, M.; Rulisek. L. CHem. Sci. 2024, 15, 594-608. "What are the minimal folding seeds in proteins? Experimental and theoretical assessment of secondary structure propensities of small peptide fragments." pdf

[246] Bui, D. T.; Kubickova, L.; Kulickova, J.; Bour, P.; Kessler, J.; Rezanka, P.; Kaman, O. Analyst 2023, 148, 5070-5083. "Gold nanoshells with magnetic cores and a urea-based receptor for SERS sensing of fluoride anions: experimental and computational study." pdf

[245] Das, M.; Gangopadhyay, D.; Hudecova, J.; Kessler, J.; Kapitan, J.; Bour, P. ChemPlusChem 2023, 88(1), e202300219. "Monitoring Conformation and Protonation States of Glutathione by Raman Optical Activity and Molecular Dynamics." pdf

[244] Wu, T.; Pelc, R.; Bour, P. ChemPlusChem 2023, 88(9), e202300385. "Molecular Properties of 3d and 4f Coordination Compounds Deciphered by Raman Optical Activity Spectroscopy." pdf

[243] Bour, P. Chem. Listy 2023, 117, 722-731. "Rozmanitost spektroskopie Ramanovy opticke aktivity." pdf

[242] Wu, T.; Bour, P.; Fujisawa, T.; Unno, M. Adv. Sci. 2023, 2305521. "Molecular Vibrations in Chiral Europium Complexes Revealed by Near-Infrared Raman Optical Activity." pdf

[241] Yang, Q.; Bloino, J.; Sestakova, H.; Sebestik, J.; Kessler, J.; Hudecova, J.; Kapitan, J.; Bour, P. Angew. Chem Int. Ed. 2023, 62 (45), e2023125. "Combination of Resonance and Non-Resonance Chiral Raman Scattering in a Cobalt(III) Complex." pdf

[240] Brichtova, E. P.; Krupova, M.; Bour, P.; Lindo, V.; dos Santos, A. G.; Jackson, S. E. Biophys. J., 2023, 22, 2475-2488. "Off-pathway to fibrillation: Glucagon-like peptide 1 aggregates into stable low molecular weight oligomers." pdf

[239] Schrenkova, V.; Para Kkadan, M. S.; Kessler, J.; Kapitan, J.; Bour, P. Phys. Chem. Chem. Phys., 2023, 25,, 8198-8208. "Molecular dynamics and Raman optical activity spectra reveal nucleotide conformation ratios in solution." pdf

[238] Das, M.; Gangopadhyay, D.; Pelc, R.; Hadravova, R.; Sebestik, J.; Bour, P. Talanta, 2023,,253, 123940. "Aggregation-aided SERS: Selective detection of arsenic by surface-enhanced Raman spectroscopy facilitated by colloid cross-linking." pdf

[237] Zdrahala, J.; Bour, P. J. Chem. Phys., 2023,159,, 024115. "Rotational circular dichroism of diamagnetic and paramagnetic molecules. A computational study." pdf

[236] Hudecova, J.; Kapitan, J.; Dracinsky, M.; Michal, P.; Profant, V.; Bour, P. Chem. Eur. J. 2022, 28(29), e202202045. "Structure of Zinc and Nickel Histidine Complexes in Solution Revealed by Molecular Dynamics and Raman Optical Activity." pdf

[235] Miriyala, V. M.; Lo, R.; Bour, P.; Wu, T.; Nachtigallova, D.; Hobza, P. J. Phys. Chem. A 2022, 126, 7938-7943. "Unexpected Strengthening of the H-Bond Complexes in a Polar Solvent Due to a More Efficient Solvation of the Complex Compared to Isolated Monomers." pdf

[234] Yang, Q.; Kapitan, J.; Bour, P.; Bloino, J. J. Phys. Chem. Lett. 2022, 13, 8888-8892. "Anharmonic Vibrational Raman Optical Activity of Methyloxirane: Theory and Experiment Pushed to the Limits." pdf

[233] Michal, P.; Kapitan, J.; Kessler, J.; Bour, P. Phys. Chem. Chem. Phys. 2022, 24, 19722-19733. "Low-frequency Raman optical activity provides insight into the structure of chiral liquids." pdf

[232] Lo, R.; Manna, D.; Lamanec, M.; Dracinsky, M.; Bour, P.; Wu, T.; Bastien, G.; Kaleta, J.; Miriyala, V. M.; Spirko, V.; Masinova, A.; Nachtigallova, D.; Hobza, P. Nat. Commun. 2022, 13, 2107. "The stability of covalent dative bond significantly increases with increasing solvent polarity." pdf

[231] Sokolova, M.; Sestakova, H.; Truksa, M.; Safarik, M.; Hadravova, M.; Bour, P.; Sebestik, J. Amino Acids 2022, 54, 1261-1274. "Photochemical synthesis of pink silver and its use for monitoring peptide nitration via surface enhanced Raman spectroscopy (SERS)." pdf

[230] Wu, T.; Kapitan, J.; Bour, P. J. Phys. Chem. Lett. 2022, 13, 3873-3877. "RROA Resolving Resonant Electronic States in Chiral Metal Complexes by Raman Optical Activity Spectroscopy." pdf

[229] Li, G.; Alshalalfeh, M.; Kapitan, J.; Bour, P.; Xu, Y. Chem. Eur. J. 2022, 28(2), e202104302. "Electronic Circular Dichroism-Circularly Polarized Raman (eCP-Raman): A New Form of Chiral Raman Spectroscopy." pdf

[228] Machalska, E.; Zajac, G.; Baranska, M.; Bour, P.; Kaczorek, D.; Kawecki, R.; Rode, J. E.; Lyczko, K.; Dobrowolski. J. Z. Chem. Commun. 2022, 58, 4524-4527. "New chiral ECD-Raman spectroscopy of atropisomeric naphthalenediimides." pdf

[227] Kessler, J.; Bour, P. J. Chem. Theory Comput. 2022, 18(3), 1780-1787. " Classical Trajectory of Molecules in Electromagnetic Field: A Handy Method to Simulate Molecular Vibrational Spectra." pdf

[226] Zajac, G.; Bour, P. J. Phys. Chem. B 2022, 126(2), 355-367. "Measurement and Theory of Resonance Raman Optical Activity for Gases, Liquids, and Aggregates. What It Tells about Molecules." pdf

[225] Yamamoto, S.; Ishiro, S.; Kessler, J.; Bour, P. Phys. Chem. Chem. Phys. 2021, 23, 26501-26509. "Intense chiral signal from a-helical poly-L-alanine observed in low-frequency Raman optical activity." pdf

[224] Machalska, E.; Zajac, G.; Wierzba, A. J.; Kapitan, J.; Andruniow, T.; Spiegel, M.; Gryko, D.; Bour, P.; Baranska, M. Angew. Chem Int. Ed. 2021, 60, 21205-21210. "Recognition of the True and False Resonance Raman Optical Activity." pdf

[223] Machalska, E.; Hachlica, N.; Zajac, G.; Carraro, D.; Baranska, M.; Licini, G.; Bour, P.; Zonta, C.; Kaczor, A. Phys. Chem. Chem. Phys. 2021, 23,. 23336-23340. "Chiral Recognition Via a Stereodynamic Vanadium Probe Using ECD-ROA Interference." pdf

[222] Li, G; Alshalalfeh, M.; Yang, Y.; Cheeseman, J. R.; Bour, P. Angew. Chem. Int. Ed. 2021, 60, 22004-22009. "Can One MeasureResonance Raman Optical Activity?" pdf

[221] Kurochka, A.; Prusa, J.; Kessler, J.; Kapitan, J.; Bour, P. Phys. Chem. Chem. Phys. 2021, 23, 16635-16645. "alpha-Synuclein conformations followed by vibrational optical activity. Simulation and understanding of the spectra." pdf

[220] Das, M.; Gangopadhyay, D.; Sebestik, J.; Habartova, L.; Michal, P.; Kapitan, J.; Bour, P. Chem. Commun. 2021, 57, 6388-6391. "Chiral detection by induced surface-enhanced Raman optical activity." pdf

[219] Kaminsky, J.; Andrushchenko, V.; Bour, P. RSC Adv. 2021, 11, 8411-8419. "Natural and magnetic circular dichroism spectra of nucleosides: effect of the dynamics and environment." pdf

[218] Kurochka, A. S.; Yushchenko, D. A.; Bour, P.; Shvadchak, V. V. ACS Chem. Neurosci. 2021, 12, 825-830. "Influence of Lipid Membranes on a-Synuclein Aggregation." pdf

[217] Lizio, M. G.; Campana, M.; De Poli, M.; Jefferies, D. F.; Cullen, W.; Andrushchenko, W.; Chmel, N. P.; Bour, P.; Khalid, S.; Clayden, J.; Blanch, E.; Rodger, A.; Webb, S. J. ChemBioChem 2021, 22, 1656-1667. "Insight into mechanism of action and peptide-membrane interactions of Aib-rich peptides: multi-technique experimental and theoretical analysis" pdf

[216] Demissie, T. B.; Sundar, M. S.; Thangavel, K.; Andrushchenko, V.; Bedekar, A. V.; Bour, P. ACS Omega 2021, 6(3), 2420-2428. "Origins of Optical Activity in an Oxo-Helicene: Experimental and Computational Studies."pdf

[215] Krupova, M.; Kessler, J.; Bour, P. ChemPhysChem 2021, 22, 83-91. "Polymorphism of Amyloid Fibrils Induced by Catalytic Seeding: A Vibrational Circular Dichroism Study." pdf

[214] Niederhafner, P.; Safarik, M.; Neburkova, J.; Keiderling, T. A.; Bour, P.; Sebestik, J. Amino Acids 2021, 53, 517-532. "Monitoring peptide tyrosine nitration by spectroscopic methods." pdf

[213] Wu, T.; Li, G.; Kapitan, J; Kessler, J.; Xu, Y.; Bour, P. Angew. Chem. Int. Ed. 2020, 59, 21895-21898. "Two Spectroscopies in One: Interference of Circular Dichroism and Raman Optical Activity." pdf

[212] Liu, Z; Ai, J.; Kumar, P.; You, E.; Zhou, X.; Liu, X.; Tian, Z.; Bour, P.; Duan, Y.; Han, L.; Kotov, N. A.; Ding, S.; Che, S. Angew. Chem. Int. Ed. 2020, 59, 15226-15231. "Enantiomeric Discrimination by Surface-Enhanced Raman Scattering - Chiral Anisotropy of Chiral Nanostructured Gold Films." pdf

[211] Palivec, V.; Michal, P.; Kapitan, J.; Martinez-Seara, H.; Bour, P. ChemPhysChem 2020, 21, 1272-1279. "Raman Optical Activity of Glucose and Sorbose in Extended Wavenumber Range." pdf

[210] Plamitzer, L.; Bour, P. Chirality 2020, 32, 710-721. "Pressure Dependence of Vibrational Optical Activity of Model Biomolecules. A Computational Study." pdf

[209] Tomecek, J.; Bour, P. J. Chem. Theory Comput. 2020, 16, 2627-2634. "Density Functional Computations of Vibrational Circular Dichroism Spectra beyond the Born-Oppenheimer Approximation." pdf

[208] Sahoo, J.; Wu, T.; Klepetarova, B.; Valenta, J.; Bour, P. ChemPlusChem 2020, 85, 694-700. "Binuclear Lanthanide(III) Complexes with Chiral Ligands: Dynamic Equilibria in Solution and Binding with Nucleotides Studied by Spectroscopic Methods." pdf

[207] Krupova, M.; Kessler, J,; Bour, P. ChemPlusChem 2020, 85 (3), 561-575. "Recent Trends in Chiroptical Spectroscopy: Theory and Applications of Vibrational Circular Dichroism and Raman Optical Activity." pdf

[206] Dinku, W.; Isaksson, J.; Rylandsholm, F. G.; Bour, P.; Brichtova, E.; Choi, S. U.; Lee, S. H.; Jung, Y. S.; No, Z. S.; Svendsen, S. G. M.; Aasen, A. J.; Dekebo, A. Appl. Biol. Chem. 2020, 63, 16. "Anti-proliferative activity of a novel tricyclic triterpenoid acid from Commiphora africana resin against four human cancer cell lines." pdf

[205] Palivec, V.; Kopecky Jr., V,; Jungwirth, P.; Bour, P.; Kaminsky, J.; Martinez-Seara, H. Phys. Chem. Chem. Phys. 2020, 22, 1983-1993. "Simulation of Raman and Raman optical activity of saccharides in solution." pdf

[204] Hope, M.; Sebestik, J.; Kapitan, J.; Bour, P. J. Phys. Chem. A 2020, 124, 674-683. "Understanding CH-Stretching Raman Optical Activity in Ala-Ala Dipeptides." pdf

[203] Li, G.; Kessler, J.; Cheramy, J.; Wu, T.; Poopari, M. R.; Bour, P.; Xu, Y. Angew. Chem Int. Ed. 2019, 58, 16495-16498. "Transfer and Amplification of Chirality within the 'Ring of Fire' Observed in Resonance Raman Optical Activity Experiments." pdf

[202] Westphal, K. R.; Werner, M. I. H.; Nielsen, K. A. H.; Sorensen, J. L.; Andrushchenko, V.; Winde, J.; Hertz, M.; Jensen, M. A.; Mortensen, M. L.; Bour, P.; Sondergaard, T. E.; Wimmer, R. Molecules 2019, 24, 3498. "Characterization of eight novel spiroleptosphols from Fusarium avenaceum." pdf

[201] Pelc, R.; Masek, V.; Llopis-Torregrosa, V.; Bour, P.; Wu, T. Chem. Commun. 2019, 551, 8329-8332. "Spectral counterstaining in luminescence-enhanced biological Raman microscopy." pdf

[200] Profant, V.; Johannessen, C.; Blanch, E. W.; Bour, P.; Baumruk, V. Phys. Chem. Chem. Phys. 2019, 21, 7367-7377. "Effects of sulfation and the environment on the structure of chondroitin sulfate studied via Raman optical activity." pdf

[199] Michal, P.; Celechovsky, R.; Dudka, M.; Kapitan, J.; Vujtek, M.; Beresova, M.; Sebestik, J.; Thangavel, K.; Bour, P. J. Phys. Chem. B 2019, 123, 2147-2156. "Vibrational Optical Activity of Intermolecular, Overtone, and Combination Bands: 2-Chloropropionitrile and a-Pinene." pdf

[198] Wu, T.; Bour, P.; Andrushchenko, V. Sci. Rep. 2019, 9, 1068. "Europium (III) as a Circularly Polarized Luminescence Probe of DNA Structure." pdf

[197] Krupova, M.; Kapitan, J.; Bour, P. ACS Omega 2019, 4, 1265-1271. "Induced Lanthanide Circularly Polarized Luminescence as a Probe of Protein Fibrils." pdf

[196] Wu, T.; Kessler, J.; Kaminsky, J.; Bour, P. Chem. Asian J. 2018, 13, 3865-3870. "Recognition of Oligosaccharides by Chirality Induced in Europium (III) Compounds." pdf

[195] Keiderling, T. A.; Bour, P. Phys. Rev. Lett. 2018, 121, 073201. "Theory of Molecular Vibrational Zeeman Effects as Measured with Circular Dichroism." pdf

[194] Zajac, G.; Machalska, E.; Kaczor, A.; Kessler, J.; Bour, P.; Baranska, M. Phys. Chem. Chem. Phys. 2018, 20, 18038-18046. "Structure of supramolecular astaxanthin aggregates revealed by molecular dynamics and electronic circular dichroism spectroscopy." pdf

[193] Giovanna, M. L.; Andrushchenko, V.; Pike, S. J.; Peters, A. D.; Whitehead, G. F. S.; Vitorica-Yrezabal, I. J.; Mutter, S. T.; Clayden, J.; Bour, P.; Blanch, E. W.; Webb, S. J. Chem. Eur. J. 2018, 24, 9399-9408. "Optically-Active Vibrational Spectroscopy of a-Aminoisobutyric Acid Foldamers in Organic Solvents and Phospholipid Bilayers." pdf

[192] Pramanik, G.; Humpolickova, J.; Valenta, J.; Kundu, P.; Bals, S.; Bour, P.; Dracinsky, M.; Cigler, P. Nanoscale 2018, 10, 3792. "Gold Nanoclusters with Bright Near-Infrared Photoluminescence." pdf

[191] Brichtova, E.; Hudecova J.; Vrskova, N.; Sebestik, J.; Bour, P.; Wu, T. Chem. Eur. J. 2018, 24, 8664-8669. "Binding of Lanthanide Complexes to Histidine-Containing Peptides Probed by Raman Optical Activity Spectroscopy." pdf

[190] Kessler, J; Andrushchenko, V.; Kapitan, J.; Bour, P. Phys. Chem. Chem. Phys. 2018, 20, 4926-4935. "Insight into Vibrational Circular Dichroism of Proteins by Density Functional Modeling." pdf

[189] Wu, T.; Bour, P. Chem. Commun. 2018, 54, 1790-1792. "Specific Circularly Polarized Luminescence of Eu(III), Sm(III), and Er(III) Induced by N-Acetylneuraminic acid." pdf

[188] Prusa, J.; Bour, P. Chirality 2018, 30, 55-64. "Transition dipole coupling modeling of optical activity enhancements in macromolecular protein systems." pdf

[187] Kaminsky, J.; Chalupsky, J.; Stepanek, P.; Kriz, J.; Bour, P. J. Phys. Chem. A 2017, 121, 9064-9073. "Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons." pdf

[186] Profant, V.; Jegorov, A.; Bour, P.; Baumruk, V. J. Phys. Chem. B 2017, 121, 1544-1551. "Absolute Configuration Determination of a Taxol Precursor Based on Raman Optical Activity Spectra." pdf

[185] Fagan, P.; Kocourkova, L.; Tatarkovic, M.; Kralik, F.; Kuchar, M.; Setnicka, V.; Bour, P. ChemPhysChem 2017, 18, 2258-2265. "Cocaine Hydrochloride Structure in Solution Revealed by Three Chiroptical Methods." pdf

[184] Jungwirth, J.; Sebestik, J.; Safarik, M.; Kapitan, J.; Bour, P. J. Phys. Chem. B 2017, 121, 8956-8964. "Quantitative Determination of Ala-Ala Conformer Ratios in Solution by Decomposition of Raman Optical Activity Spectra." pdf

[183] Kessler, J.; Yamamoto, S.; Bour, P. Phys. Chem. Chem. Phys. 2017, 19, 13614-13621. "Establishing the link between fibril formation and Raman optical activity spectra of insulin." pdf

[182] Wu, T.; Kapitan, J.; Andrushchenko, V.; Bour, P. Anal. Chem. 2017, 89, 5043-5049. "Identification of Lanthanide(III) Luminophores in Magnetic Circularly Polarized Luminescence Using Raman Optical Activity Instrumentation." pdf

[181] Kaminsky, J.; Vicha, J.; Bour, P.; Straka, M. J. Phys. Chem. 2017, 121, 3128-3135. "Properties of the Only Thorium Fullerene, Th@C84, Uncovered" pdf

[180] Kaminsky, J.; Kriz, J.; Bour, P. J. Chem. Phys. 2017, 146, 144301. "On the magnetic circular dichroism of benzene. A density-functional study." pdf

[179] Wu, T; Kessler, J.; Bour, P. Phys. Chem. Chem. Phys. 2016, 18, 23803-23811. "Chiral sensing of amino acids and proteins chelating with EuIII complexes by Raman optical activity spectroscopy." pdf

[178] Wu, T; Prusa, J.; Kessler, J.; Dracinsky, M.; Valenta, J.; Bour, P. Anal. Chem. 2016, 88, 8878-8885. "Detection of Sugars via Chirality Induced in Europium(III) Compounds." pdf

[177] Novak, V.; Dendisova, M.; Matejka, P.; Bour, P.J. Phys. Chem. 2016, 120, 18275-18280. "Explanation of Surface-Enhanced Raman Scattering Intensities of p-Aminobenzenethiol by Density Functional Computations." pdf

[176] Sugar, J.; Bour, P. J. Raman Spectrosc. 2016, 47, 1298-1303. "Quantitative analysis of sugar composition in honey using 532-nm excitation Raman and Raman optical activity spectra." pdf

[175] Sebestik, J.; Teply, F.; Cisarova, I.; Vavra, J.; Koval, D.; Bour, P. Chem. Commun. 2016, 52, 6257-6260. "Intense chirality induction in nitrile solvents by a helquat dye monitored by near resonance Raman scattering." pdf

[174] Nedzhib, A.; Kessler, J.; Bour, P.; Gyurcsik, B.; Pantcheva, I. Chirality 2016, 28, 420-428. "Circular Dichroism is Sensitive to Monovalent Cation Binding in Monensin Complexes." pdf

[173] Stepanek, P.; Cowie, T. Y.; Safarik, M.; Sebestik, J.; Pohl, R.; Bour, P. ChemPhysChem 2016, 17, 2348-2345. "Resolving Electronic Transitions in Synthetic Fluorescent Protein Chromophores by Magnet ic Circular Dichroism." pdf

[172] Dracinsky, M.; Bour, P.; Hodgkinson, P. J. Chem. Theory Comput. 2016, 12(3), 968-973. "Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations." pdf

[171] Sebestik, J.; Kapitan, J.; Paces, O.; Bour, P. Angew. Chem. Int. Ed. 2016, 55, 3504-3508. "Diamagnetic Raman Optical Activity of Chlorine, Bromine, and Iodine Gases." pdf

[170] Stepanek, P.; Straka, M.; Sebestik, J.; Bour, P. Chem. Phys. Lett. 2016, 647, 117-121."Magnetic circular dichroism of chlorofullerenes: Experimental and computational study." pdf

[169] Melcerova, A.; Kessler, J.; Bour, P.; Kaminsky, J. Phys. Chem. Chem. Phys. 2016, 18, 2130-2142. "Simulation of Raman optical activity of multi-component monosaccharide samples." pdf

[168] Andrushchenko, V.; Benda, L.; Pav, O.; Dracinsky, M.; Bour, P. J. Phys. Chem. B. 2015, 119, 10682-10692, "Vibrational Properties of the Phosphate Group Investigated by Molecular Dynamics and Density Functional Theory." pdf

[167] Kessler, J.; Dracinsky, M.; Bour, P. J. Phys. Chem. A 2015, 119, 5260-5268. "Determination of Absolute Configuration in Chiral Solvents with Nuclear Magnetic Resonance. A Combined Molecular Dynamics/Quantum Chemical Study." pdf

[166] Wu, T.; Kapitan, J.; Masek, V.; Bour, P. Angew. Chem. Int. Ed. 2015, 49, 14933-14936. "Detection of Circularly Polarized Luminescence of a Cs-EuIII Complex in Raman Optical Activity Experiments" pdf

[165] Kessler, J.; Kapitan, J.; Bour, P. J. Phys. Chem. Lett. 2015, 6 (16), 3314-3319. "First-principles predictions of vibrational Raman optical activity of globular proteins." pdf

[164] Pour, S. O.; Rocks, L.; Faulds, K.; Graham, D.; Parchansky, V.; Bour, P.; Blanch, E. W. Nature Chem. 2015, 7, 591-596. "Through-space transfer of chiral information mediated by a plasmonic nanomaterial." pdf

[163] Kessler, J.; Bour, P. J. Chem. Theory Comput. 2015, 11, 2210-2220. "Transfer of Frequency-Dependent Polarizabilities: A Tool To Simulate Absorption and Circular Dichroism Molecular Spectra." pdf

[162] Stepanek, P.; Bour, P. J. Comput. Chem. 2015, 36, 723-730. "Origin-Independent Sum Over States Simulations of Magnetic and Electronic Circular Dichroism Spectra via the Localized Orbital/Local Origin Method." pdf

[161] Wu, T.; Hudecova, J.; Bour, P. Chem. Eur. J. 2015, 21, 5807-5813. "Comparison of Electronic and Vibrational Optical Activity of a EuropiumIII Complex" pdf

[160] Parchansky, V.; Kapitan, J.; Bour, P. RSC Adv. 2014, 4, 57125-57136. "Inspecting chiral molecules by Raman optical activity spectroscopy." pdf

[159] Wu, T.; You, X. Z.; Bour, P. Coord. Chem. Rev. 2015, 284, 1-18. "Applications of chiroptical spectroscopy to coordination compounds." pdf

[158] Andrushchenko, V.; Padula, D.; Zhivotova, E.; Yamamoto, S., Bour, P. Chirality 2014, 26, 665-662. "Magnetic Circular Dichroism of Porphyrin Lanthanide M3+ Complexes." pdf

[157] Kessler, J.; Bour, P. J. Comput. Chem. 2014, 35, 1552-1559. "Molecular Dynamics with Helical Periodic Boundary Conditions." pdf

[156] Kessler, J.; Keiderling, T. A.; Bour, P. J. Phys. Chem. B 2014, 118, 6937-6945. "Arrangement of Fibril Side Chains Studied by Molecular Dynamics and Simulated Infrared and Vibrational Circular Dichroism Spectra." pdf

[155] Stepanek, P.; Bour, P. Phys. Chem. Chem. Phys. 2014, 16, 20639-20649. "Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute-solvent interactions." pdf

[154] Sebestik, J.; Bour, P. Angew. Chem. Int. Ed. 2014, 53 (35), 9236-9239. "Observation of Paramagnetic Raman Optical Activity of Nitrogen Dioxide." pdf

[153] Yamamoto, S.; Furukawa, T.; Bour, P.; Ozaki, Y. J. Phys. Chem. A 2014, 118, 3655-3662. "Solvated States of Poly-l-alanine alpha-Helix Explored by Raman Optical Activity." pdf

[152] Wu, T.; Zhang, X. P.; You, X. Z., Li, Y. Z., Bour, P. ChemPlusChem 2014, 79, 698-707. "Chirality Transfer in Magnetic Coordination Complexes Monitored by Vibrational and Electronic Circular Dichroism." pdf

[151] Makrlik, E.; Novak, V.; Vanura, P.; Bour; P. J. Radioanal. Nucl. Chem. 2013, 298, 2065-2068. "Complexation of the cesium cation with lithium ionophore VIII: extraction and DFT study." pdf

[150] Makrlik, E.; Novak, V.; Vanura, P.; Bour; P. Monatsh. Chem. 2013, 144, 1607-1611. "Experimental and theoretical study on complexation of Li+ with lithium ionophore VIII." pdf

[149] Li, X.; Hopmann, K. H.; Hudecova, J.; Isaksson, J.; Novotna, J.; Stensen, W.; Andrushchenko, V.; Urbanova, M.; Svendsen, J. S.; Bour, P.; Ruud, K. J. Phys. Chem. A 2013, 117, 1721-1736. "Determination of Absolute Configuration and Conformation of a Cyclic Dipeptide by NMR and Chiral Spectroscopic Methods." pdf

[148] Dracinsky, M.; Prochazkova, E.; Kessler, J.; Sebestik, J.; Matejka; P.; Bour, P. J. Phys. Chem. B 2013, 117, 7297-7307. "Resolution of Organic Polymorphic Crystals by Raman Spectroscopy." pdf

[147] Parchansky, V.; Kapitan, J.; Kaminsky, J.; Sebestik, J.; Bour, P. J. Phys. Chem. Lett. 2013, 4, 2763-2768. "Ramachandran Plot for Alanine Dipeptide as Determined from Raman Optical Activity." pdf

[146] Yamamoto, S.; Bour, P. J. Comput. Chem. 2013, 34, 2152-2158. "Transition Polarizability Model of Induced Resonance Raman Optical Activity." pdf

[145] Hudecova, J.; Profant, V.; Novotna, P.; Baumruk, V.; Urbanova, M.; Bour, P. J. Chem. Theory Comput. 2013, 9, 3096-3108. "CH Stretching Region: Computational Modeling of Vibrational Optical Activity." pdf

[144] Kaminsky, J.; Budesinsky, M.; Taubert, S.; Bour, P.; Straka, M. Phys. Chem. Chem. Phys. 2013, 15, 9223-9230. "Fullerene C70 characterization by 13C NMR and the importance of the solvent and dynamics in spectral simulations." pdf

[143] Stepanek, P.; Straka, M.; Andrushchenko, V.; Bour, P. J. Chem. Phys. 2013, 138, 151103. "Fullerene resolution by the magnetic circular dichroism." pdf

[142] Zawada, Z.; Safarik, M.; Dvorakova, E; Janouskova, O.; Brezinova, A.; Stibor, I.; Holada, K.; Bour, P.; Hlavacek, J.; Sebestik, J. Amino Acids 2013, 44, 1279-1292. "Quinacrine reactivity with prion proteins and prion-derived peptides." pdf

[141] Stepanek, P.; Bour, P. J. Comput. Chem. 2013, 34, 1531-1539. "Computation of Magnetic Circular Dichroism by Sum Over States Summations." pdf

[140] Kessler, J.; Dracinsky, M.; Bour, P. J. Comput. Chem. 2013, 34, 366-371. "Parallel Variable Selection of Molecular Dynamics Clusters as a Tool for Calculation of Spectroscopic Properties." pdf

[139] Sebestik, J.; Safarik, M.; Bour, P. Inorg. Chem. 2012, 51 (8), 4473-4481. "Ferric Complexes of 3-Hydroxy-4-pyridinones Characterized by Density Functional Theory and Raman and UV.vis Spectroscopies." pdf

[138] Yamamoto, S.; Bour, P. Angew. Chem. Int. Ed. 2012, 51(44), 11058-11061. "Detection of Molecular Chirality by Induced Resonance Raman Optical Activity in Europium Complexes." pdf

[137] Benda, L.; Straka, M.; Sychrovsky, V.; Bour, P.; Tanaka, Y. J. Phys. Chem. A. 2012, 116, 8313-8320. "Detection of Mercury.TpT Dinucleotide Binding by Raman Spectra: A Computational Study." pdf

[136] Hudecova, J.; Hornicek, J.; Budesinsky, M.; Sebestik,J.; Safarik,M.; Zhang, G.; Keiderling, T. A.; Bour, P. ChemPhysChem 2012, 13(11), 2748-2760. "Three Types of Induced Tryptophan Optical Activity Compared in Model Dipeptides: Theory and Experiment." pdf

[135] Wu, T.; Zhang, X. P.; Li, C. H.; Bour, P.; Li, Y. Z.; You, X. Z. Chirality 2012, 24, 451-458. "Vibrational and Electronic Circular Dichroism Monitoring of Copper(II) Coordination with a Chiral Ligand." pdf

[134] Wang, B.; Bour, P.; Keiderling, T. A. Phys. Chem. Chem. Phys. 2012, 14, 9586-9593. "Rotationally Resolved Magnetic Vibrational Circular Dichroism of the Paramagnetic Molecule NO." pdf

[133] Kessler, J.; Jakubek, M.; Dolensky, B.; Bour, P. J. Comput. Chem. 2012, 33, 2310-2317. "Binding Energies of Five Molecular Pincers Calculated by Explicit and Implicit Solvent Models." pdf

[132] Dracinsky, M.; Jansa, P.; Bour., P. Chem. Eur. J. 2012, 18, 981-986. "Computational and Experimental Evidence of Through-Space NMR Spectroscopic J-Coupling of Hydrogen Atoms." pdf

[131] Novak, V.; Sebestik, J.; Bour., P. J. Chem. Theory Comput. 2012, 8, 1714-1720. "Theoretical Modeling of the Surface-Enhanced Raman Optical Activity." pdf

[130] Li, X.; Hopmann, K. H.; Hudecova., J.; Stensen, W.; Novotna., J.; Urbanova., M.; Svendsen, J. S.; Bour., P.; Ruud. K. J. Phys. Chem. A 2012, 116, 2554-2563. "Absolute Configuration of a Cyclic Dipeptide Reflected in Vibrational Optical Activity: Ab Initio and Experimental Investigation." pdf

[129] Uchiyama, T.; Miura, T.; Takeuchi, H.; Dairaku, T.; Komuro, T.; Kawamura, T.; Kondo, Y.; Benda, L.; Sychrovsky, V.; Bour, P.; Okamoto, I.; Ono, A.; Tanaka, Y. Nucleic Acids Res. 2012, 40(12), 5766-5744. "Raman spectroscopic detection of the T-HgII-T base pair and the ionic characteristics of mercury." pdf

[128] Yamamoto, S.; Kaminsky, J.; Bour, P. Anal. Chem. 2012, 84, 2440-2451. "Structure and Vibrational Motion of Insulin from Raman Optical Activity Spectra." pdf

[127] Dracinsky, M.; Bour, P. J. Comput. Chem. 2012, 33, 1080-1089. "Vibrational Averaging of the Chemical Shift in Crystalline a-Glycine." pdf

[126] Yamamoto, S.; Li, X.; Ruud, K.; Bour, P. J. Chem. Theory Comput. 2012, 8(3), 977-985. "Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy." pdf

[125] Hopmann, K. H.; Sebestik,J.; Novotna, J.; Stensen, W.; Urbanova, M.; Svenson, J.; Svendsen, J. S.; Bour, P.; Ruud, K. J. Org. Chem. 2012, 77 (2), 858-869. "Determining the Absolute Configuration of Two Marine Compounds Using Vibrational Chiroptical Spectroscopy." pdf

[124] Stepanek, P.; Andrushchenko, V.; Ruud, K.; Bour, P. J. Phys. Chem. A 2012, 116 (1), 778-783. "MCD Porphyrin Protonation Studied by Magnetic Circular Dichroism." pdf

[123] Hudecova, J; Hopmann, K. H.; Bour, P. J. Phys. Chem. B 2012, 116, 336-342. "Correction of Vibrational Broadening in Molecular Dynamics Clusters with the Normal Mode Optimization Method." pdf

[122] Profant, V.; Baumruk, V.; Li, X.; Safarik, M.; Bour, P. J. Phys. Chem. B 2011, 115, 15079-15089. "Tracking of the Polyproline Folding by Density Functional Computations and Raman Optical Activity Spectra." pdf

[121] Zawada, Z.; Sebestik, J.; Safarik, M.; Bour, P. Eur. J. Org. Chem. 2011, 6989-6997. "Dependence of the Reactivity of Acridine on Its Substituents: A Computational and Kinetic Study." pdf

[120] Andrushchenko, V.; Tsankov, D.; Krasteva, M.; Wieser, H.; Bour, P. J. Am. Chem. Soc. 2011, 133, 15055-15064."Spectroscopic Detection of DNA Quadruplexes by Vibrational Circular Dichroism." pdf

[119] Dracinsky, M.; Benda, L.; Bour, P. Chem. Phys. Lett. 2011, 512, 54-59. "Ab initio modeling of fused silica, crystal quartz, and water Raman spectra." pdf

[118] Bour, P. Angew. Chem. Int. Ed. 2011, 50, 5611-5612. "Computational Spectroscopy" (book review) pdf

[117] Dolensky, B.; Parchansky, V.; Matejka, P.; Havlik,M.; Bour, P.; Kral,V. J. Mol. Struct. 2011, 996, 69-74. "Determination of relative configuration of symmetrical bis-Troegers base derivatives." pdf

[116] Hopmann, K.; Ruud, K.; Pecul, M.; Kudelski, A.; Dracinsky, M. ; Bour, P. J. Phys. Chem. B 2011, 115, 4128-4137. "Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra." pdf

[115] Yamamoto, S.; Watarai, H.; Bour, P. ChemPhysChem 2011, 12, 1509-1518. "Monitoring the Backbone Conformation of Valinomycin by Raman Optical Activity" pdf

[114] Standara, S.; Kulhanek, P.; Marek, R.; Hornicek, J.; Bour, P.; Straka, M. Theor. Chem. Acc. 2011, 129, 677-684. "Simulations of 129Xe NMR chemical shift of atomic xenon dissolved in liquid benzene" pdf

[113] Kaminsky, J.; Bour, P.; Kubelka, J. J. Phys. Chem. A 2011, 115, 30-34. "Simulations of the Temperature Dependence of Amide I Vibration." pdf

[112] Yamamoto, S.; Bour, P. Collect. Czech. Chem. Commun. 2011, 76, 567-583. "On the Limited Precision of Transfer of Molecular Optical Activity Tensors." pdf

[111] Kaminsky, J.; Kubelka, J.; Bour, P. J. Phys. Chem. A 2011, 115, 1734-1742. "Theoretical Modeling of Peptide a-Helical Circular Dichroism in Aqueous Solution." pdf

[110] Sebestik, J.; Bour, P. J. Phys. Chem. Lett. 2011, 2, 498-502. "Raman Optical Activity of Methyloxirane Gas and Liquid." pdf

[109] Andrushchenko, V. V.; Bour, P. Chirality 2010, 22, E96-E114. "Applications of the Cartesian Coordinate Tensor Transfer Technique in the Simulations of Vibrational Circular Dichroism Spectra of Oligonucleotides." pdf

[108] Stepanek, P.; Bour, P.; Straka, M. Chem. Phys. Lett. 2010, 500, 54-58. "Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations." pdf

[107] Gauger, D. R.; Andrushchenko, V. V.; Bour, P.; Pohle, W. Anal. Bioanal. Chem. 2010, 398, 1109-1123." A spectroscopic method to estimate the binding potency of amphiphile assemblies." pdf

[106] Kumprecht, L.; Budesinsky, M.;Bour, P.; Kraus, T. New J. Chem.2010, 34,2254-2260. "alpha-Cyclodextrins reversibly capped with disulfide bonds." pdf

[105] Yamamoto, S.; Straka, M.; Watarai, H.; Bour, P. Phys. Chem. Chem. Phys. 2010, 12, 11021-11032. "Formation and structure of the potassium complex of valinomycin in solution studied by Raman optical activity spectroscopy." pdf

[104] Profant, V.; Safarik, M.; Bour, P.; Baumruk, V. Spectroscopy 2010, 24, 213-217. "Raman optical activity study of poly-L-proline chains of various lengths." pdf

[103] Hudecova, J.; Kapitan, J.; Baumruk, V.; Hammer, R. P.; Keiderling, T. A.; Bour, P. J. Phys. Chem. A 2010, 114, 7642-7651. "Side Chain and Flexibility Contributions to the Raman Optical Activity Spectra of a Model Cyclic Hexapeptide" pdf

[102] Parchansky, V.; Bour, P. J. Chem. Phys. 2010, 133, 044117. "Transferability of anharmonic force fields in simulations of molecular vibrations." pdf

[101] Ivani, I,; Baumruk, V.; Bour, P. J. Chem. Theory Comput. 2010, 6, 2095-2102. "A Fourier Transform Method for Generation of Anharmonic Vibrational Molecular Spectra." pdf

[100] Kaminsky, J.; Raich, I.; Tomcakova, K.; Bour, P. J. Comput. Chem. 2010, 31, 2213-2224. "Conformational Behavior of Simple Furanosides Studied by Optical Rotation" pdf

[99] Paulson, L. O.; Kaminsky, J.; Anderson, D. T.; Bour, P.; Kubelka, J. J. Chem. Theory Comput. 2010, 6, 817-827. "Theoretical Study of Vibrationally Averaged Dipole Moments for the Ground and Excited C=O Stretching States of trans-Formic Acid." pdf

[98] Kapitan, J.; Dracinsky, M.; Kaminsky, J.; Benda, L.; Bour, P. J. Phys. Chem. B 2010, 114, 3574-3582. "Theoretical Modeling of Magnesium Ion Imprints in the Raman Scattering of Water." pdf

[97] Hornicek, J.; Dvorakova, H.; Bour, P. J. Phys. Chem. A 2010,, 114, 3649-3654. "Intramolecular Proton Transfer in Calixphyrin Derivatives." pdf

[96] Dracinsky, M.; Castano, O.; Kotora, M.; Bour, P. J. Org. Chem. 2010, 75, 576-581."Rearrangement of Dewar Benzene Derivatives Studied by DFT." pdf

[95] Dracinsky, M.; Bour, P. J. Chem. Theory Comput. 2010, 6, 288-299."Computational Analysis of Solvent Effects in NMR Spectroscopy." pdf

[94] Benda, L.; Bour, P.; Muller, N.; Sychrovsky, V. J. Phys. Chem. B 2009, 113, 5273-5281."Theoretical Study of the Effective Chemical Shielding Anisotropy (CSA) in Peptide Backbone, Rating the Impact of CSAs on the Cross-Correlated Relaxations in L-Alanyl-L-alanine" pdf

[93] Roy, A.; Bour, P.; Keiderling, T. A. Chirality 2009, 21, S163-S171."TD-DFT Modeling of the Circular Dichroism for a Tryptophan Zipper Peptide with Coupled Aromatic Residues." pdf

[92] Kapitan, J.; Johannessen, C.; Bour, P.; Hecht, L.; Barron, L. D. Chirality 2009, 21, S4-S12."Vibrational Raman Optical Activity of 1-Phenylethanol and 1-Phenylethylamine: Revisiting Old Friends." pdf

[91] Andrushchenko, V.; Matejka, P.; Anderson, D. T.; Kaminsky, J.; Hornicek, J.; Paulson, L. O.; Bour, P. J. Phys. Chem. A 2009, 113, 9727-9736."Solvent Dependence of the N-Methylacetamide Structure and Force Field." pdf

[90] Bour, P. ChemPhysChem 2009, 10, 1983-1985."Cross-Polarization Detection Enables Fast Measurement of Vibrational Circular Dichroism." pdf

[89] Parchansky, V.; Matejka, P.; Dolensky, B.; Havlik, M; Bour, P. J. Mol. Struct. 2009, 934, 117-122."Modeling of a Troger's tweezer and its complexation properties." pdf

[88] Havlik, M; Parchansky, V.; Bour, P.; Kral, V.; Dolensky, B. Collect. Czech. Chem. Commun. 2009, 74(7-8), 1091-1099."Bridged bis-Troger' base molecular tweezers as new cavitand family." pdf

[87]Dracinsky, M.; Kaminsky, J.; Bour, P. J. Phys. Chem. B 2009, 113, 14698-14707. "Structure of the Alanine Hydration Shell as Probed by NMR Chemical Shifts and Indirect Spin-Spin Coupling." pdf

[86] Sebek, J.; Kapitan, J.; Sebestik, J.; Baumruk, V.; Bour, P. J. Phys. Chem. A 2009, 113, 7760-7768."L-Alanyl-L-alanine Conformational Changes Induced by pH As Monitored by the Raman Optical Activity Spectra." pdf

[85] Huang, R.; Wu, L.; McElheny, D.; Bour, P.; Roy, A.; Keiderling, T. A. J. Phys. Chem. B 2009, 113, 5661-5674."Cross-Strand Coupling and Site-Specific Unfolding Thermodynamics of a Trpzip beta-Hairpin Peptide Using 13C Isotopic Labeling and IR Spectroscopy." pdf

[84] Kaminsky, J.; Kapitan, J.; Baumruk, V.; Bednarova, L.; Bour, P. J. Phys. Chem. A 2009, 113, 3594-3601."Interpretation of Raman and Raman Optical Activity Spectra of a Flexible Sugar Derivative, the Gluconic Acid Anion" pdf

[83] Kaminsky, J.; Sebek, J.; Bour, P. J. Comp. Chem. 2009, 30, 983-991."Molecular Dynamics with Restrictions Derived from Optical Spectra." pdf

[82] Dracinsky, M.; Kaminsky, J.; Bour, P. J. Chem. Phys. 2009, 130, 094106."Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging." pdf

[81] Andrushchenko, V.; Bour, P. J. Phys. Chem. B 2009, 1, 283-291."Infrared Absorption Detection of Metal Ion-Deoxyguanosine Monophosphate Binding: Experimental and Theoretical Study." pdf

[80] Kubelka, J.; Bour, P. J. Chem. Theory Comput. 2009, 5, 200-207."Simulation of Vibrational Spectra of Large Molecules by Arbitrary Time Propagation" pdf

[79] Andrushchenko, V.; Bour, P. J. Comput. Chem. 2008, 29, 2693-2703."Circular Dichroism Enhancement in Large DNA Aggregates Simulated by a Generalized Oscillator Model." pdf

[78] Bour, P.; Kim, J.; Kapitan, J.; Hammer, R. P.; Huang, R.; Wu, L.; Keiderling, T. A. Chirality 2008, 20, 1104-1119."Vibrational Circular Dichroism and IR Spectral Analysis as a Test of Theoretical Conformational Modeling for a Cyclic Hexapeptide" pdf

[77] Budesinsky, M.; Danecek, P.; Bednarova, L.; Kapitan, J.; Baumruk, V.; Bour, P.. J. Phys. Chem. A 2008, 112, 8633-8640."Comparison of Quantitative Conformer Analyses by Nuclear Magnetic Resonance and Raman Optical Activity Spectra for Model Dipeptides." pdf

[76] Sebek, J.; Bour, P.. J. Phys. Chem. A 2008, 112, 2920-2929. "Ab Initio Modeling of the Electronic Circular Dichroism Induced in Porphyrin Chromophores" pdf

[75] Budesinsky, M.; Sebestik, J.; Bednarova, L.; Baumruk, V.; Safarik, M.; Bour, P.. J. Org. Chem. 2008, 73, 1481-1489. "Conformational Properties of the Pro-Gly Motif in the D-Ala-L-Pro-Gly-D-Ala Model Peptide Explored by a Statistical Analysis of the NMR, Raman, and Raman Optical Activity Spectra." pdf

[74] Kapitan, J.; Hecht, L.; Bour, P.. Phys. Chem. Chem. Phys. 2008, 10, 1003-1008. "Raman spectral evidence of methyl rotation in liquid toluene." pdf

[73] Sychrovsky, V; Budesinsky, M.; Benda, L.; Spirko, V.; Vokacova, Z.; Sebestik, J.; Bour, P. J. Phys. Chem. B 2008, 112, 1796-1805. "Dependence of the L-Alanyl-L-Alanine Conformation on Molecular Charge Determined from Ab Initio Computations and NMR Spectra." pdf

[72] Sebestik, J.; Bour, P. Chem. Phys. Lett. 2008, 451, 233-236. "Molecular dynamics simulation of chiral chromatography." pdf

[71] Kim, J.; Kapitan, J.; Lakhani, A.; Bour, P.; Keiderling, T. A. Theor. Chem. Acc. 2008, 119, 81-97. "Tight .-turns in peptides. DFT-based study of infrared absorption and vibrational circular dichroism for various conformers including solvent effects" pdf

[70] Andrushchenko, V.; Wieser, H.; Bour, P. J. Phys. Chem. A 2007, 111, 9714-9723. "DNA Oligonucleotide-cis-Platin Binding: Ab Initio Interpretation of the Vibrational Spectra." pdf

[69] Hornicek, J.; Kapralova, P.; Bour, P. J. Chem. Phys. 2007, 127, 084502. "Simulations of vibrational spectra from classical trajectories: Calibration with ab initio force fields." pdf

[68] Danecek, P.; Kapitan, J.; Baumruk, V.; Bednarova, L.; Kopecky, V.; Bour, P. J. Chem. Phys. 2007, 126, 224513. "Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions." pdf

[67] Danecek, P.; Bour, P. J. Comp. Chem. 2007, 28, 1617-1624. "Comparison of the Numerical Stability of Methods for Anharmonic Calculations of Vibrational Molecular Energies." pdf

[66] Sebek, J.; Gyurcsik, B.; Sebestik, J.; Kejik, Z.; Bednarova, L.; Bour, P. J. Phys. Chem. A 2007, 111, 2750-2760. "Interpretation of Synchrotron Radiation Circular Dichroism Spectra of Anionic, Cationic, and Zwitterionic Dialanine Forms." pdf

[65] Bour, P. J. Chem. Phys. 2007, 126, 136101, "Matrix formulation of the surface-enhanced Raman optical activity theory." pdf

[64] Bednarova, L.; Malon, P.; Bour, P. Chirality 2007, 19(10), 775-786. "Spectroscopic properties of the nonplanar amide group: A computational study." pdf

[63] J. Kim; Huang, R.; Kubelka, J.; Bour, P.; Keiderling, T. A. J. Phys. Chem. B 2006, 110, 23590-23602. "Simulation of Infrared Spectra for beta-hairpin Peptides Stabilized by an Aib-Gly Turn Sequence: Correlation between Conformational Fluctuation and Vibrational Coupling" pdf

[62] Kapitan J.; Baumruk, V.; Kopecky Jr.; Pohl, R.; Bour, P. J. Am. Chem. Soc. 2006, 128(41), 13451-13462. "Proline Zwitterion Dynamics in Solution, Glass, and Crystalline State" pdf

[61] Kubelka, J.; Kim, J.; Bour, P.; Keiderling, T. A. Vib. Spectrosc. 2006, 42, 63-73. "Contribution of transition dipole coupling to amide coupling in IR spectra of peptide secondary structures." pdf

[60] Sebek, J.; Bour, P. J. Phys. Chem. A 2006, 110, 4702-4711. "Geometry and Solvent Dependence of the Electronic Spectra of the Amide Group and Consequences for Peptide Circular Dichroism." pdf

[59] Kapitan, J.; Baumruk, V.; Kopecky, V.; Bour, P. J. Phys. Chem. A 2006, 110, 4689-4696. "Conformational Flexibility of L-Alanine Zwitterion Determines Shapes of Raman and Raman Optical Activity Spectral Bands". pdf

[58] Kapitan,J.; Baumruk, V.; Kopecky,.; Bour, P. J. Am. Chem. Soc. 2006, 128, 2438-2443. "Demonstration of the Ring Conformation in Polyproline by the Raman Optical Activity" pdf

[57] Bour, P.; Keiderling, T. A. J. Phys. Chem. B 2005, 109, 23687-23697. " Vibrational Spectral Simulation for Peptides of Mixed Secondary Structure: Method Comparisons with the Trpzip Model Hairpin" pdf

[56] Bour, P.; Budesinsky, M.; Spirko, V.; Kapitan, J; Sebestik, J.; Sychrovsky, V. J. Am. Chem. Soc. 2005, 127, 17079-17089. "A Complete Set of NMR Chemical Shifts and Spin-Spin Coupling Constants for L-Alanyl-L-alanine Zwitterion and Analysis of Its Conformational Behavior." pdf

[55] Bour, P. Collect. Czech. Chem. Commun. 2005, 70, 1315-1340. "Convergence properties of the normal mode optimization and its combination with molecular geometry constraints". pdf

[54] Bour, P.; Andrushchenko, V.; Kabelac, M.; Maharaj, V.; Wieser, H. J. Phys. Chem. B 2005, 109, 20579-20587. "Simulations of Structure and Vibrational Spectra of Deoxyoctanucleotides". pdf

[53] Bernatkova, M.; Dvorakova, H.; Adrioletti, B.; Kral, V.; Bour, P. J. Phys. Chem. A 2005, 109, 5518-5526. "Conformational Transitions of Calixphyrin Derivatives Monitored by Temperature-Dependent NMR Spectroscopy. Ab Initi Interpretation of the Spectra." pdf

[52] Bour, P.; Michalik, D.; Kapitan, J. J. Chem. Phys. 2005, 122, 144501. "Empirical solvent correction for multiple amide group vibrational modes" pdf

[51] Bour, P.; Keiderling, T. A. J. Phys. Chem. B 2005, 109, 5348-5357. "Ab Initio Modeling of Amide I Coupling in Antiparallel beta-sheets and the Effect of 13C Isotopic Labeling on Infrared Spectra."" pdf

[50] Dolensky, B.; Kroulik, V.; Kral, V., Sessler, J. L.; Dvorakova, H.; Bour, P.; Bernatkova, M.; Bucher, C.; Lynch, V. J. Am. Chem. Soc. 2004, 126, 13714-13722. "Calix[4]phyrins. Effect of Peripheral Substituents on Conformational Mobility and Structure within a Series of Related Systems." pdf

[49] Bour, P. J. Chem. Phys. 2004, 121, 7545-7548. "On the influence of the water electrostatic field on the amide group vibrational frequencies." pdf

[48] Bour, P.; Raich, I.; Kaminsky, J.; Hrabal, R.; Cejka, J.; Sychrovsky, V. J. Phys. Chem. A 2004, 108, 6365-6372. "Restricted Conformational Flexibility of Furanose Derivatives: Ab Initio Interpretation of their Nuclear Spin-Spin Coupling Constants." pdf

[47] Bour, P.; Keiderling, T. A. J. Mol. Struct. (Theochem) 2004, 675, 95-105. "Structure, spectra and the effets of twisting of beta-sheet peptides. A density functional theory study." pdf

[46] Andrushchenko, V.; Wieser, H.; Bour, P. J. Phys. Chem. B 2004, 108, 3899-3911. "RNA Structural Forms Studied by Vibrational Circular Dichroism: Ab Initio Interpretation of the Spectra." pdf

[45] Tomankova, Z.; Setnicka, V.; Urbanova, M.; Matejka, P.; Kral, V.; Volka, K.; Bour, P. J. Org. Chem. 2004, 69, 26-32. "Conformational Flexibility of Corey Lactone Derivatives Indicated by Absorption and Vibrational Circular Dichroism Spectra." pdf

[44] Bour, P.; Keiderling, T. A. J.Chem.Phys. 2003, 119, 11253-11262. "Empirical modeling of the peptide amide I band IR intensity in water solution. " pdf

[43] Bour, P. Int. J. Quantum Chem. 2003, 91, 277-283. "Calculation of the NMR Chemical Shifts for Taxol and alpha-Pinene within the Generalized Gradient Approximation." pdf

[42] Andrushchenko, V.; Wieser, H.; Bour, P. J. Phys. Chem. B 2002, 106, 12623-12634. "B-Z Conformational Transition of Nucleic Acids Monitored by VIbrational Circular Dichroism. Ab Initio Interpretation of the Experiment." pdf

[41] Bour, P. Chem. Phys. Lett. 2002, 365, 82-88. "A cluster model of liquid water and its IR spectroscopic response."pdf

[40] Bour, P.; Kubelka, J.; Keiderling, T. A. Biopolymers 2002, 65, 45-69. "Ab Initio Quantum Mechanical Models of Peptide Helices and Their Vibrational Spectra"pdf

[39] Bour, P.; Keiderling, T. A. J. Chem. Phys. 2002, 117, 4126-4132. "Partial optimization of molecular geometry in normal coordinates and use as a tool for simulation of vibrational spectra"pdf

[38] Ruud, K.; Helgaker, T.; Bour, P. J. Phys. Chem. A 2002, 106, 7448-7455. "Gauge-origin independent density-functional theory calculations of vibrational Raman optical activity"pdf

[37] Bour, P.; Sychrovsky, V.; Malon, P.; Hanzlikova, J.; Baumruk, V.; Pospisek, J; Budesinsky, M. J. Phys. Chem. A 2002, 106, 7321-7327. "Conformation of the Dipeptide Cyclo(L-Pro-L-Pro) Monitored by the Nuclear Magnetic Resonance and Raman Optical Activity Spectra. Experimental and Ab Initio Computational Study."pdf

[36] Urbanova, M.; Setnicka, V.; Bour, P.; Navratilova, H.; Volka, K. Biopolymers (Biospectroscopy) 2002, 67, 298-301 "Vibrational Circular Dichroism Spectroscopy STudy of Paroxetine and Femozetine Precursors"pdf

[35] Butkus, E.; Zilinskas, A; Stoncius, S.; Rozenbergas, R.; Urbanova, M.; Setnicka, V.; Bour, P.; Volka, K. Tetrahedron: Asymmetry 2002, 13, 633-638. "Synthesis and chirooptical properties of enantiopure tricyclo[4.3.0.03,8]nonane-4,5,-dione (twistbrendanedione)"pdf

[34] Bour,P.; Navratilova, H.; Setnicka, V.; Urbanova, M.; Volka, K. J. Org. Chem. 2002, 67, 161-168. "(3R, 4S)-4-(4-fluorophenyl)-3-hydroxymethyl-1-methylpiperidine: Conformation and Structure Monitoring by the Vibrational Circular Dichroism."pdf

[33] Setnicka, V.; Urbanova, M.; Bour, P.; Kral, V.; Volka; J. Phys. Chem. A 2001, 105, 8931-8938. "Vibrational Circular Dichroism of 1,1?-Binaphthyl Derivatives: Experimental and Theoretical Study" pdf

[32] P. Bour, Chem. Phys. Lett. 2001, 345, 331-337. "Configuration interaction with Kohn-Sham orbitals and their relation to excited electronic states." pdf

[31] Petr Bour, Josef Kapitan and Vladimir Baumruk, J. Phys. Chem. A 2001, 105, 6362-6368 " Simulation of the Raman Optical Activity of L-Alanyl-L-Alanine" pdf

[30] Kamil Zaruba, Zuzana Tomankova, Jana Charvatova, Ivana Kavenova, Petr Bour, Pavel Matejka, Karel Volka and Vladimir Kral Analytica Chimica Acta 2001, 437(1), 39-53."Porphyrin and sapphyrin interactions with nucleobases and nucleosides in HPLC columns. Spectroscopical, quantum chemical and chromatographic investigation" pdf

[29] P. Bour, J. Comp. Chem. 2001, 22, 426-435. "Computations of the Raman Optical Activity via the Sum-Over-States Expansions" pdf

[28] R. A. G. D. Silva, Jan Kubelka, Petr Bour, Sean M. Decatur, and Timothy A. Keiderling, Proc. Natl. Acad. Sci. USA 2000, 97(15), 8318-8323. "Site-Specific Conformational Determination in Thermal Unfolding Studies of Helical Peptides using Vibrational Circular Dichroism with Isotopic Substitution." pdf

[27] Bour, P.; Zaruba, K.; Urbanova, M.; Setnicka, V.; Matejka, P.; Fiedler, P.; Kral, V.; Volka, K. Chirality 2000, 12 (4), 191-198. "Vibrational circular dichroism of tetraphenylporphyrin in peptide complexes? A computational study" pdf

[26] Bour, P., Kral, V. Coll. Czech. Chem. Comm. 2000, 65(5), 631-643. "Interaction of Distamycin Analogues with DNA Base Pairs: A Computational Study." pdf

[25] Petr Bour, Jan Kubelka, and Timothy A. Keiderling, Biopolymers 2000, 53, 380-395. "Simulations of Oligopeptide Vibrational CD: Effects of Isotopic Labeling." pdf

[24] Bour, P. J. Comp. Chem.2000, 21,8-16. "Comparison of the Hartree-Fock and Kohn-Sham Determinants as Wave Functions" pdf

[23] Bour, P. J. Phys. Chem. A 1999, 103,5099-5104. "Simulation of the Electronic Circular Dichroism with Rigid Kohn-Sham Orbitals: A Computational Experiment." pdf

[22] Bour, P., Budesinsky, M. J. Chem. Phys. 1999,110, 2836-2843. "Sum-Over-States calculation of the nuclear spin-spin coupling constants." pdf

[21] Rauk, A.; McCann, J.L.; Wieser, H.; Bour, P.; El'natanov, Y.I.; Kostyanovsky, R.G. Can. J. Chem. 1998, 76, 717-725. "Skeletal Vibrational Circular Dichroism of a Series of Bicyclic Dilactones: The Fingerprint Region?"

[20] Bour, P; McCann, J.; Wieser, H. J. Chem. Phys. 1998, 108, 8782-8789. "The Excitation Scheme. A New ab initio method for calculation of vibrational circular dichroism spectra." pdf

[19] Bour, P. Chem. Phys. Lett. 1998, 288, 363-370. "Calculation of the Raman optical activity via the sum over states expansion" pdf

[18] Bour, P; McCann, J.; Wieser, H. J. Phys. Chem. A, 1998, 102, 102-110. "Measurement and Calculation of Absolute Rotational Strengths for Camphor, (-Pinene and Borneol" pdf

[17] Bour, P.; Tam, C.N.; Sopkova, J.; Trouw, F.R. J. Chem. Phys. 1998, 108, 351-358. "Measurement and ab initio modelling of the inelastic neutron scattering of solid N-methylformamide." pdf

[16] Bour,P.; McCann, J; Wieser, H. J. Phys. Chem. A 1997, 101, 9783-9790. "Vibrational Circular Dichroism Study of (-)-Sparteine" pdf

[15] Tam, C.N.; Bour, P.; Eckert, J.; Trouw, F.R. J. Phys. Chem. A 1997, 101, 5877-5884. "Inelastic Neutron Scattering Study of Hydrogen Bonded Solid Formamide at 15 K" pdf

[14] Bour, P.; Baumruk, V.; Hanzlikova, J. Coll. Czech. Chem. Commun. 1997, 9, 1384-1395. "Measurement and Calculation of the Raman Optical Activity of "-pinene and trans-pinane" pdf

[13] C.N. Tam, P. Bour and T.A. Keiderling, J. Am. Chem. Soc. 1997, 119, 7061. "An Experimental Comparison of Vibrational Circular Dichroism and Raman Optical Activity width 1-amino-2-propanol and 2-amino-1-propanol as Model Compounds" pdf

[12] Bour, P.; Sopkova;, J.; Bednarova;, L.; Malon, P.; Keiderling, T.A. J. Comput. Chem. 1997, 18, 646-659. "Transfer of Molecular Property Tensors in Cartesian Coordinates: A New Algorithm for Simulation of Vibrational Spectra." pdf

[11] Bour, P. Chem. Phys. Lett. 1997, 265, 65. "Approximate Ab Initio Calculation of Polarizabilities via the Excitation Scheme" pdf

[10] Tam, C.N.; Bour, P.; Keiderling, T.A. J. Am. Chem. Soc. 1996, 118, 10285-10293. "Vibrational Optical Activity of (3S, 6S)-3,6-Dimethyl-1,4-dioxane-2,5-dione" pdf

[9] Bour, P.; Tam, C.N.; Shaharuzzaman, M; Chickos, J.S. and Keiderling, T.A. J. Phys. Chem. 1996, 100, 15041-15048, "Vibrational Optical Activity Study of trans-d2-Succinic Anhydride" pdf

[8] Bour, P.; Tam, C.N.; Wang, B. and Keiderling, T.A. Molecular Physics 1996, 87(2), 299-318, "Computer Simulations of the Rotationally Resolved Magnetic Vibrational Circular Dichroism of Diamagnetic Molecules". pdf

[7] Tam, C.N.; Bour, P.; and Keiderling, T.A. J Chem. Phys. 1996, 104, 1813, "Observations of Rotational Magnetic Moments in the Ground and Some Excited Vibrational G States of C2H2, C2HD and C2D2 by Magnetic Vibrational Circular Dichroism" pdf

[6] Bour, P.; Tam, C.N.; Keiderling, T.A. J. Phys. Chem. 1996, 100, 2062-2065. "Vibrational Magnetic Dipole Moment of Acetylene in the <5 Mode" pdf

[5] Bour, P.;Tam, C.N.; Keiderling, T.A. J. Phys. Chem. 1995, 99,17810-17813. "Ab Initio Calculation of the Vibrational Magnetic Dipole Moment." pdf

[4] P. Bour and L. Bednarova J.Phys.Chem. 1995, 99, 5961-5966. "Anharmonic Force Field of Formamide. A Computational Study." pdf

[3] Bour, P. J.Phys.Chem. 1994, 98, 8862-8865. "Anharmonic Corrections to Vibrational Energies of Molecules: Water and Dideuteriooxirane." pdf

[2] Bour, P.; Keiderling, T. A. J. A. Chem. Soc., 1993, 15, 9602-9607. "Ab initio Simulations of the Vibrational Circular Dichroism of Coupled Peptides" pdf

[1] Bour, P.; Keiderling, T.A. J.Am.Chem.Soc. 1992, 114, 9100-9105."Computational Evaluation of the Coupled Oscillator Model in the Vibrational Circular Dichroism of Selected Small Molecules." pdf

Book Chapters


Keiderling, T. A., Silva, R. A. G. D., Decatur, S. M. & Bour, P. (1999)."Thermal unfolding of helical alanine containing peptides. Isotopic labeling yields site-secific conformations with VCD. In Spectrocopy of Biological Molecules: New Directions (Greve, J., Puppels, G. J. & Otto, C., eds.), pp. 63-64. Kluwer AP, Dortrecht.

Kubelka, J., Silva, R. A. G. D., Bour, P., Decatur, S. M. & Keiderling, T. A. (2002). Chirality in peptide vibrations. Ab Initio computational studies of length, solvation, hydrogen bond, dipole coupling and isotope effects on vibrational CD. In Chirality: Physical Chemistry. ACS Symposium Series (Hicks, J. M., ed.), Vol. 810, pp. 50-64. American Chemical Society, Washington DC.

Kubelka, J., Bour, P. & Keiderling, T. A. (2009). Quantum Mechanical Calculations of Peptide Vibrational Force Fields and Spectral Intensities. In Advances in Biomedical Spectroscopy, Biological and Biomedical Infrared Spectroscopy (Barth, A. & Haris, P. I., eds.), Vol. 2, pp. 178-223. IOS Press Amsterdam.

Polyanichko, A. M., Andrushchenko, V., Bour, P. & Wieser, H. (2011). Vibrational Circular Dichroism Studies of Biological Macromolecules and their Complexes In Circular Dichroism: Theory and Spectroscopy (Rodgers, D. S., ed.). Nova, Hauppauge, NY.

Benda, L., Stepanek, P., Kaminsky, J.; Bour, P. (2012). Spectroscopic Analysis: Ab initio Calculation of Chiroptical Spectra. In Comprehensive Chirality (Tranter, G. E., ed.), pp. 8.27. Elsevier Ltd., Oxford.

Yamamoto, S.; Bour, P. (2018). Calculation of Vibrational Spectra of Large Molecules from Their Fragments in Frontiers of Quantum Chemistry, Wojcik, K. J.; Nakatsuji, H.; Kirtman, B. and Ozaki, Y., Eds., Springer, Singapore, pp. 181-187.

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Download
MCM 95 windows
Other Programs

Features: Molecular graphics for PC, input and output in Cartesian or internal coordinates, .PDB files, X-ray fractional coordinates. Output for Gaussian 94, 98, Turbomole, Dalton and Cadpac ab initio programs, output to printer, bitmaps of current screen may be saved. Simple molecular mechanics implemented.

Requirements: Windows 95 and above or Linux RH >7.2, PC from about Intel 486 above

Installation: Windows: unzip mcm95.zip, you can use install.exe to create the directory structure, e.g.

\mcm95\xyz

\mcm95\fragment

\mcm95\peptide


Copy mcm95.exe to the main program directory (\mcm95.exe) and write correct directory names in the configuration file config.mcm in the same directory. Unzip the *.zip files in corresponding directories. Run mcm95.exe as a Windows application. If this sound too difficult, just run mcm95.exe.


Installation: Linux: unzip mcm.zip (tar -xvzf mcm.zip), change mcm.launch and config.mcm according to your directory structure.

 

 

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