LINCS: A linear constraint solver for molecular simulations. - Berk Hess; Henk Bekker; Herman J. C. Berendsen; Johannes G. E. M. Fraaije (J. Comput. Chem., 1997)

Composite multiscale chemical informatics for formulations: challenges and solutions. - Johannes G. E. M. Fraaije; Rubèn Serral Gracià (J. Cheminformatics, 2011)

Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases. - Johannes G. E. M. Fraaije; Jan van Male; Paul Becherer; Rubèn Serral Gracià (J. Chem. Inf. Model., 2016)

Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS. - Panagiotis C. Petris; Paul Becherer; Johannes G. E. M. Fraaije (J. Chem. Inf. Model., 2021)