Petr Jurečka

Overview

Best Publications

• Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs.

  Petr Jurečka;Jiří Šponer;Jiří Černý;Pavel Hobza

  2285
  Citations

• Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles

  Marie Zgarbová;Michal Otyepka;Michal Otyepka;Jiří Šponer;Jiří Šponer;Arnošt Mládek

  1210
  Citations

• Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

  Petr Jurečka;Petr Jurečka;Jiří Černý;Pavel Hobza;Dennis R. Salahub

  943
  Citations

• Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.

  Kevin E. Riley;Michal Pitonak;Petr Jurecka;Pavel Hobza

  871
  Citations

• Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems.

  Eun Cheol Lee;Dongwook Kim;Petr Jurečka;P. Tarakeshwar

  715
  Citations

• Accurate interaction energies of hydrogen-bonded nucleic acid base pairs.

  Jirí Sponer;Petr Jurecka;Pavel Hobza

  641
  Citations

• RNA Structural Dynamics As Captured by Molecular Simulations: A Comprehensive Overview.

  Jiří Šponer;Giovanni Bussi;Miroslav Krepl;Miroslav Krepl;Pavel Banáš

  601
  Citations

• Refinement of the Sugar–Phosphate Backbone Torsion Beta for AMBER Force Fields Improves the Description of Z- and B-DNA

  Marie Zgarbová;Jiří Šponer;Jiří Šponer;Michal Otyepka;Thomas E. Cheatham

  559
  Citations

• Assessing the Current State of Amber Force Field Modifications for DNA

  Rodrigo Galindo-Murillo;James C. Robertson;Marie Zgarbová;Jiří Šponer;Jiří Šponer

  543
  Citations

• Adsorption of Small Organic Molecules on Graphene

  Petr Lazar;František Karlický;Petr Jurečka;Mikuláš Kocman

  531
  Citations

• True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment.

  Petr Jurecka;Pavel Hobza

  516
  Citations

• Performance of Molecular Mechanics Force Fields for RNA Simulations: Stability of UUCG and GNRA Hairpins

  Pavel Banáš;Daniel Hollas;Marie Zgarbová;Petr Jurečka

  434
  Citations

• On the convergence of the (ΔECCSD(T)−ΔEMP2) term for complexes with multiple H-bonds

  Petr Jurečka;Pavel Hobza

  339
  Citations

• Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters

  Marie Zgarbová;F. Javier Luque;Jiří Šponer;Thomas E. Cheatham

  306
  Citations

• Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations.

  M. Pitoňák;P. Neogrády;J. R̆ezáč;P. Jurečka

  285
  Citations

• Reference simulations of noncanonical nucleic acids with different χ variants of the AMBER force field: quadruplex DNA, quadruplex RNA and Z-DNA

  Miroslav Krepl;Marie Zgarbová;Petr Stadlbauer;Michal Otyepka

  275
  Citations

• Nature of base stacking : Reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps

  Jiří Šponer;Petr Jurečka;Ivan Marchan;F. Javier Luque

  256
  Citations

• Modelling of graphene functionalization

  Martin Pykal;Petr Jurečka;František Karlický;Michal Otyepka

  239
  Citations

• Base Pair Fraying in Molecular Dynamics Simulations of DNA and RNA

  Marie Zgarbová;Michal Otyepka;Michal Otyepka;Jiří Šponer;Jiří Šponer;Filip Lankaš

  230
  Citations

• Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

  Jan Řezáč;Petr Jurečka;Kevin E. Riley;Jiří Černý

  186
  Citations