Multiple-Choice Knapsack for Assigning Partial Atomic Charges in Drug-Like Molecules. - Martin S. Engler; Bertrand Caron; Lourens E. Veen; Daan P. Geerke; Alan E. Mark; Gunnar W. Klau (WABI, 2018)

Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach. - Martin S. Engler; Bertrand Caron; Lourens E. Veen; Daan P. Geerke; Alan E. Mark; Gunnar W. Klau (Algorithms Mol. Biol., 2019)

OFraMP: a fragment-based tool to facilitate the parametrization of large molecules. - Martin Stroet; Bertrand Caron; Martin S. Engler; Jimi van der Woning; Aude Kauffmann; Marc van Dijk; Mohammed El-Kebir; Koen Visscher; Josef Holownia; Callum Macfarlane; Brian J. Bennion; Svetlana Gelpi-Dominguez; et al. (J. Comput. Aided Mol. Des., 2023)