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.
Papers
More filters
Journal ArticleDOI
Ability of empirical potentials (AMBER, CHARMM, CVFF, OPLS, Poltev) and semi-empirical quantum chemical methods (AM1, MNDO/M, PM3) to describe H-bonding in DNA base pairs; comparison with ab initio results
TL;DR: In this article, various empirical potentials (AMBER 3.0, AMBER 4.1, CHARMM 23, CVFF, OPLS, Poltev) and semi-empirical quantum chemical methods (AM1, PM3, MNDO/M) were tested to reproduce the ab initio MP2 stabilization energies of DNA H-bonded base pairs (26 different base pairs).
Journal ArticleDOI
Mutagenic properties of 5-halogenuracils: correlated quantum chemical ab initio study.
TL;DR: The tautomeric model of the mutagenic activity of 5-bromouracil proposed previously can be refuted and a new mechanism for explaining the Mutagenic Activity of halogenuracils based on their different behaviors in triplet excited states was suggested.
Journal ArticleDOI
A π-stacked phenylacetylene dimer
TL;DR: The structure of the phenylacetylene-dimer has been elucidated using IR-UV double resonance spectroscopy in combination with high level ab initio calculations at the CCSD(T)/CBS level and the observed IR spectra are consistent with the anti-parallel π-stacked structure.
Journal ArticleDOI
Identifying stabilizing key residues in proteins using interresidue interaction energy matrix.
TL;DR: An interresidue interaction energy map (IEM) is proposed – a new tool for protein structure analysis and protein bioinformatics that employs the sum of pair‐wise interaction energies of a particular residue as a measure of its structural importance.
Journal ArticleDOI
On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes
TL;DR: The reliability of the AMBER force field is tested by comparing the total interaction energy and dispersion energy with the reference data obtained at the density functional theory-symmetry-adapted perturbation treatment (DFT-SAPT)/aug-cc-pVDZ level.