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Martin Kabelác

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Publications

TOP 3
Martin Kabelác; Filip Zimandl; Tomás Fessl; Zdenek Chval; Filip Lankas
A comparative study of the binding of QSY 21 and Rhodamine 6G fluorescence probes to DNA: structure and dynamics.
Martin Kabelác; Pavel Hobza; Vladimír Spirko
The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies.
Martin Kabelác; Pavel Hobza; Vladimír Spirko
The structure and vibrational dynamics of the pyrrole dimer.

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All Publications

2010: Martin Kabelác; Filip Zimandl; Tomás Fessl; Zdenek Chval; Filip Lankas
A comparative study of the binding of QSY 21 and Rhodamine 6G fluorescence probes to DNA: structure and dynamics.
Physical chemistry chemical physics : PCCP 2010;12(33):9677-84.
2009: Martin Kabelác; Pavel Hobza; Vladimír Spirko
The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies.
Physical chemistry chemical physics : PCCP 2009;11(20):3921-6.
2009: Martin Kabelác; Pavel Hobza; Vladimír Spirko
The structure and vibrational dynamics of the pyrrole dimer.
Physical chemistry chemical physics : PCCP 2009;11(20):3885-91.
2009: Tomás Zelený; Pavel Hobza; Martin Kabelác
Microhydration of guanine...cytosine base pairs, a theoretical Study on the role of water in stability, structure and tautomeric equilibrium.
Physical chemistry chemical physics : PCCP 2009;11(18):3430-5.
2007: Martin Kabelác; Haydee Valdes; Edward Sherer; Christopher J Cramer; Pavel Hobza
Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies.
Physical chemistry chemical physics : PCCP 2007;9(36):5000-8.
2007: Lucie Zendlová; Pavel Hobza; Martin Kabelác
Stability of nucleic acid base pairs in organic solvents: molecular dynamics, molecular dynamics/quenching, and correlated ab initio study.
The journal of physical chemistry. B 2007;111(10):2591-609.
2007: Martin Kabelác; Pavel Hobza
Hydration and stability of nucleic acid bases and base pairs.
Physical chemistry chemical physics : PCCP 2007;9(8):903-17.
2007: Martin Kabelác; Edward Sherer; Christopher J Cramer; Pavel Hobza
DNA base trimers: empirical and quantum chemical ab initio calculations versus experiment in vacuo.
Chemistry (Weinheim an der Bergstrasse, Germany) 2007;13(7):2067-77.
2006: Martin Kabelác; Pavel Hobza
Na+, Mg2+, and Zn2+ binding to all tautomers of adenine, cytosine, and thymine and the eight most stable keto/enol tautomers of guanine: a correlated ab initio quantum chemical study.
The journal of physical chemistry. B 2006;110(29):14515-23.
2006: Lucie Zendlová; Pavel Hobza; Martin Kabelác
Potential energy surfaces of the microhydrated guanine...cytosine base pair and its methylated analogue.
Chemphyschem : a European journal of chemical physics and physical chemistry 2006;7(2):439-47.
2005: Petr Bour; Valery V Andrushchenko; Martin Kabelác; Vanitha Maharaj; Hal Wieser
Simulations of structure and vibrational spectra of deoxyoctanucleotides.
The journal of physical chemistry. B 2005;109(43):20579-87.
2005: Bridgit Crews; Ali Abo-Riziq; Louis Grace; Michael Callahan; Martin Kabelác; Pavel Hobza; Mattanjah de vries
IR-UV double resonance spectroscopy of guanine-H2O clusters.
Physical chemistry chemical physics : PCCP 2005;7(16):3015-20.
2005: Brina Brauer; R Benny Gerber; Martin Kabelác; Pavel Hobza; Joost M Bakker; Ali Abo-Riziq; Mattanjah de vries
Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings.
The journal of physical chemistry. A 2005;109(31):6974-84.
2005: Martin Kabelác; Lucie Zendlová; David Reha; Pavel Hobza
Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: molecular mechanics and correlated ab initio study.
The journal of physical chemistry. B 2005;109(24):12206-13.
2005: Jaroslav Rejnek; Michal Hanus; Martin Kabelác; Filip Ryjácek; Pavel Hobza
Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Part 4. Uracil and thymine.
Physical chemistry chemical physics : PCCP 2005;7(9):2006-17.
2005: Michal Hanus; Martin Kabelác; Dana Nachtigallová; Pavel Hobza
Mutagenic properties of 5-halogenuracils: correlated quantum chemical ab initio study.
Biochemistry 2005;44(5):1701-7.
2004: Vladimir Frecer; Martin Kabelác; Piergiuseppe De Nardi; Pricl Sabrina; Stanislav Miertus
Structure-based design of inhibitors of NS3 serine protease of hepatitis C virus.
Journal of molecular graphics & modelling 2004;22(3):209-20.
2003: Michal Hanus; Filip Ryjácek; Martin Kabelác; Tomás Kubar; Tetyana V Bogdan; Semen A Trygubenko; Pavel Hobza
Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. guanine: surprising stabilization of rare tautomers in aqueous solution.
Journal of the American Chemical Society 2003;125(25):7678-88.
2002: David Reha; Martin Kabelác; Filip Ryjácek; Jirí Sponer; Judit E Sponer; Marcus Elstner; Sándor Suhai; Pavel Hobza
Intercalators. 1. Nature of stacking interactions between intercalators (ethidium, daunomycin, ellipticine, and 4',6-diaminide-2-phenylindole) and DNA base pairs. Ab initio quantum chemical, density functional theory, and empirical potential study.
Journal of the American Chemical Society 2002;124(13):3366-76.
2001: Martin Kabelác; Pavel Hobza
At nonzero temperatures, stacked structures of methylated nucleic acid base pairs and microhydrated nonmethylated nucleic acid base pairs are favored over planar hydrogen-bonded structures: a molecular dynamics simulations study.
Chemistry (Weinheim an der Bergstrasse, Germany) 2001;7(10):2067-74.
2000: Martin Kabelác; M Kratochvíl; Jirí Sponer; Pavel Hobza
Structure, energetics, vibrational frequencies and charge transfer of base pairs, nucleoside pairs, nucleotide pairs and B-DNA pairs of trinucleotides: ab initio HF/MINI-1 and empirical force field study.
Journal of biomolecular structure & dynamics 2000;17(6):1077-86.