P
Pavel Hobza
Researcher at Academy of Sciences of the Czech Republic
Publications - 567
Citations - 51511
Pavel Hobza is an academic researcher from Academy of Sciences of the Czech Republic. The author has contributed to research in topics: Ab initio & Hydrogen bond. The author has an hindex of 107, co-authored 564 publications receiving 48080 citations. Previous affiliations of Pavel Hobza include Czechoslovak Academy of Sciences & Fritz Haber Institute of the Max Planck Society.
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Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by dispersion energy: quantum chemical calculations and molecular mechanics simulations.
TL;DR: The intercalation process is governed by the non-covalent stacking (including charge-transfer) interaction while the hydrogen bonding between the ethidium amino groups and the DNA backbone is less important, confirmed by the evaluation of the interaction energy as well as by the calculation of the free energy change.
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The charge-transfer states in a stacked nucleobase dimer complex: a benchmark study.
Adelia J. A. Aquino,Adelia J. A. Aquino,Dana Nachtigallová,Pavel Hobza,Donald G. Truhlar,Christof Hättig,Hans Lischka,Hans Lischka +7 more
TL;DR: The TD‐DFT/M06‐2X version provides a relatively good reproduction of the ADC(2) results and avoids the serious overstabilization and overcrowding of the spectrum found with the B3LYP functional, while M06‐HF destabilizes the CT state too strongly.
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Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies
TL;DR: A new database of nucleic acid base trimers has been developed that includes 141 geometries and stabilization energies obtained at the RI-MP2 level of theory with the TZVPP basis set, which represents a good option for initial scanning of analogous biopolymeric potential energy surfaces.
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The mid-IR absorption spectrum of gas-phase clusters of the nucleobases guanine and cytosine
Joost M. Bakker,Isabelle Compagnon,Gerard Meijer,Gert von Helden,Martin Kabeláč,Pavel Hobza,Mattanjah S. de Vries +6 more
TL;DR: In this paper, the mid-infrared absorption spectrum of jet-cooled clusters of the nucleobases guanine and cytosine has been recorded in the 500-1800 cm−1 range by ion-dip spectroscopy.
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Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides.
TL;DR: RI-DFT-D theory seems to be a promising methodology for studying oligopeptides with accuracy comparable to ab initio quantum chemical calculations.