Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranesModulation of aldose reductase inhibition by halogen bond tuningThe Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase InhibitionIDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 InhibitorsIdentifying stabilizing key residues in proteins using interresidue interaction energy matrix.Another role of proline: stabilization interactions in proteins and protein complexes concerning proline and tryptophane.Analysis of energy stabilization inside the hydrophobic core of rubredoxin.Loss of dispersion energy changes the stability and folding/unfolding equilibrium of the Trp-cage protein.Non-standard base pairing and stacked structures in methyl xanthine clusters.Theoretical calculation of the NMR spin-spin coupling constants and the NMR shifts allow distinguishability between the specific direct and the water-mediated binding of a divalent metal cation to guanine.Extensions and applications of the A24 data set of accurate interaction energies.Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set.C-H stretching vibrational shift of benzene dimer: consistency of experiment and calculation.Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data.Comparison of intrinsic stacking energies of ten unique dinucleotide steps in A-RNA and B-DNA duplexes. Can we determine correct order of stability by quantum-chemical calculations?Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine.Stretched DNA investigated using molecular-dynamics and quantum-mechanical calculations.Photochemical selectivity in guanine-cytosine base-pair structures.Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.Critical effect of the N2 amino group on structure, dynamics, and elasticity of DNA polypurine tracts.Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations.Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases.Binding energies of the π-stacked anisole dimer: new molecular beam-laser spectroscopy experiments and CCSD(T) calculations.Structure and energetics of the anisole-Ar(n) (n = 1, 2, 3) complexes: high-resolution resonant two-photon and threshold ionization experiments, and quantum chemical calculations.Gas-phase spectroscopy of biomolecular building blocks.Non-covalent interactions in biomacromolecules.Nature and magnitude of aromatic stacking of nucleic acid bases.The accuracy of quantum chemical methods for large noncovalent complexes.Calculations on noncovalent interactions and databases of benchmark interaction energies.Erratum to "S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures".Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies.Density-functional, density-functional tight-binding, and wave function calculations on biomolecular systems.Non-covalent interactions in anisole-(CO2)n (n = 1, 2) complexes.Computer Modeling of Halogen Bonds and Other σ-Hole Interactions.Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications.The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT CalculationsAdsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite.Noncovalent Interactions in Specific Recognition Motifs of Protein-DNA Complexes.Plugging the explicit σ-holes in molecular docking.S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.
P50
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P50
description
Czech chemist and professor
@en
pedagogo checo
@es
pedagoog uit Tsjechië
@nl
tschechischer Chemiker und Pädagoge
@de
český chemik a profesor
@cs
تربوي تشيكي
@ar
name
Pavel Hobza
@ast
Pavel Hobza
@cs
Pavel Hobza
@de
Pavel Hobza
@en
Pavel Hobza
@es
Pavel Hobza
@fr
Pavel Hobza
@ga
Pavel Hobza
@nl
Pavel Hobza
@sk
Pavel Hobza
@sl
type
label
Pavel Hobza
@ast
Pavel Hobza
@cs
Pavel Hobza
@de
Pavel Hobza
@en
Pavel Hobza
@es
Pavel Hobza
@fr
Pavel Hobza
@ga
Pavel Hobza
@nl
Pavel Hobza
@sk
Pavel Hobza
@sl
prefLabel
Pavel Hobza
@ast
Pavel Hobza
@cs
Pavel Hobza
@de
Pavel Hobza
@en
Pavel Hobza
@es
Pavel Hobza
@fr
Pavel Hobza
@ga
Pavel Hobza
@nl
Pavel Hobza
@sk
Pavel Hobza
@sl
P166
P1006
P1015
P214
P227
P244
P268
P269
P1006
P1015
P1053
G-8060-2014