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 Jurecka; Jirí Cerný; Pavel Hobza; Dennis R. Salahub (J. Comput. Chem., 2007)

Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fields. - Marie Zgarbová; Andreana M. Rosnik; F. Javier Luque; Carles Curutchet; Petr Jurecka (J. Comput. Chem., 2015)

Influence of BII Backbone Substates on DNA Twist: A Unified View and Comparison of Simulation and Experiment for All 136 Distinct Tetranucleotide Sequences. - Marie Zgarbová; Petr Jurecka; Filip Lankas; Thomas E. Cheatham III; Jirí Sponer; Michal Otyepka (J. Chem. Inf. Model., 2017)

The Ad-MD method to calculate NMR shift including effects due to conformational dynamics: The 31P NMR shift in DNA. - Jirí Fukal; Milos Budesínský; Ondrej Páv; Petr Jurecka; Marie Zgarbová; Jakub Sebera; Vladimír Sychrovský (J. Comput. Chem., 2022)