Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator Veerabahu ShanmugasundaramJürgen BajorathLinda L. Restifo Correspondence 17 September 2022 Pages: 623 - 638
FastGrow: on-the-fly growing and its application to DYRK1A Patrick PennerVirginie MartinyMatthias Rarey OriginalPaper Open access 22 August 2022 Pages: 639 - 651
Unveiling the G4-PAMAM capacity to bind and protect Ang-(1-7) bioactive peptide by molecular dynamics simulations L. América ChiSomayeh AsgharpourMarlet Martínez-Archundia OriginalPaper 08 August 2022 Pages: 653 - 675
Prot2Prot: a deep learning model for rapid, photorealistic macromolecular visualization Jacob D. Durrant OriginalPaper Open access 26 August 2022 Pages: 677 - 686
Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models Sergio A. RodriguezJasmine Vy TranAndrew S. Paluch OriginalPaper 19 September 2022 Pages: 687 - 705