QM and QM/MM umbrella sampling MD study of the formation of Hg(II)-thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH. - Filip Sebesta; Jakub Sebera; Vladimír Sychrovský; Yoshiyuki Tanaka; Jaroslav V. Burda (J. Comput. Chem., 2020)

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)