Conformational Free Energy Modeling of Druglike Molecules by Metadynamics in the WHIM Space. - Vojtech Spiwok; Katarína Hlat-Glembová; Igor Tvaroska; Blanka Králová (J. Chem. Inf. Model., 2012)

Stepwise Catalytic Mechanism via Short-Lived Intermediate Inferred from Combined QM/MM MERP and PES Calculations on Retaining Glycosyltransferase ppGalNAcT2. - Tomás Trnka; Stanislav Kozmon; Igor Tvaroska; Jaroslav Koca (PLoS Comput. Biol., 2015)

How E-, L-, and P-Selectins Bind to sLex and PSGL-1: A Quantification of Critical Residue Interactions. - Vladimír Sládek; Pavel Smak; Igor Tvaroska (J. Chem. Inf. Model., 2023)