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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Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: Complete basis set calculations at the MP2 and CCSD(T) levels.
TL;DR: Stabilization energies of the H-bonded and stacked structures of a DNA base pair were studied in the crystal structures of adenine−thymine, cytosine−guanine, and adenzine−cytosine steps as well as in the 5'd(GCGAAGC)-3' hairpin (utilizing the NMR geometry).
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Base Stacking and Hydrogen Bonding in Protonated Cytosine Dimer: The Role of Molecular ion-dipole and Induction Interactions
TL;DR: It is demonstrated that the base stacking of several consecutive C...CH + pairs, as proposed for polycytidylic acid and i-DNA, is strongly repulsive.
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Uracil Dimer: Potential Energy and Free Energy Surfaces. Ab Initio beyond Hartree−Fock and Empirical Potential Studies
TL;DR: In this article, the first complete theoretical analysis of the gas-phase formation of a nucleic acid base pair (uracil dimer) has been performed based on a combination of AMBER 4.1 empirical potential, correlated ab initio quantum chemical methods, computer simulations, and statistical thermodynamical methods.
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On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions
TL;DR: The authors compare PM7 with its predecessor, PM6, with post-SCF corrections (PM6-D3H4X) and conclude that PM7 yields only slightly worse results but brings additional improvements in the description of other molecular properties.
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Thioguanine and Thiouracil: Hydrogen-Bonding and Stacking Properties
TL;DR: In this article, the second-order Moller−Plesset perturbational method was used to study base stacking and H-bonding properties of thioguanine and thiouracils.