The Impact of Molecular Dynamics Sampling on the Performance of Virtual Screening against GPCRs. - Ákos Tarcsay; Gábor Paragi; Márton Vass; Balázs Jójárt; Ferenc Bogár; György M. Keserü (J. Chem. Inf. Model., 2013)

Dynamics and structural determinants of ligand recognition of the 5-HT6 receptor. - Márton Vass; Balázs Jójárt; Ferenc Bogár; Gábor Paragi; György M. Keserü; Ákos Tarcsay (J. Comput. Aided Mol. Des., 2015)

Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design. - Enrico Margiotta; Stephanie C. C. van der Lubbe; Lucas de Azevedo Santos; Gábor Paragi; Stefano Moro; Friedrich Matthias Bickelhaupt; Célia Fonseca Guerra (J. Chem. Inf. Model., 2020)