Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. - Lea El-Khoury; Sehr Naseem-Khan; Karolina Kwapien; Zeina Hobaika; Richard G. Maroun; Jean-Philip Piquemal; Nohad Gresh (J. Comput. Chem., 2017)

Intermolecular interactions of the extended recognition site of VIM-2 metallo-β-lactamase with 1, 2, 4-triazole-3-thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QC. - Karolina Kwapien; Laurent Gavara; Jean-Denis Docquier; Dorothée Berthomieu; Jean-François Hernandez; Nohad Gresh (J. Comput. Chem., 2021)

Design and Performance Analysis of a Constellation of Nanosatellites to Monitor Water Quality in the Southern Catchment of the Baltic Sea. - Karolina Kwapien; Patrycja Lasota; Michal Kedzierski; Piotr Walczykowski (Sensors, 2023)

AI-Augmented R-Group Exploration in Medicinal Chemistry. - Hongtao Zhao; Karolina Kwapien; Eva Nittinger; Christian Tyrchan; Magnus Nilsson; Susanne Berglund; Werngard Czechtizky (J. Chem. Inf. Model., 2025)