SusFitQM

ScienceServe FZJ Recipient: Davide Mandelli, INM-9

Sustainable software tools for integrating data fitting and QM/MM modeling in host–guest and protein–ligand research (SusFitQM)” is a collaborative initiative between Frank Biedermann and Amhad Omira (KIT) and a team from the INM-9 "Computational Biomedicine" Institute in FZJ (Davide Mandelli, Paolo Carloni and Giulia Rossetti).

The project addresses a central challenge in biophysics and pharmacology: predicting how (bio)molecules recognize and bind to small ligands. This process is fundamental to applications ranging from diagnostics to drug design. However, obtaining reliable binding strengths and accurate kinetics is still difficult and often requires expert knowledge. 

SusFitQM will  develop  an integrated, user-friendly pipeline that connects experimental measurements with high-level molecular simulations. KIT is contributing a new fitting tool that analyzes titration data and provides statistically reliable binding constants, along with their uncertainties. FZJ contributes the MiMiC QM/MM simulation platform (mimic-project.org), which was developed by FZJ and several European universities. The platform will be enhanced with a graphical interface and automated high-performance computing workflows, enabling non-experts to perform accurate quantum mechanical simulations. 

By linking these two tools, SusFitQM creates a closed experimental-computational loop in which data and simulations inform each other. A flagship case study on a medically relevant host–guest system will demonstrate this integrated approach. All software will be open source and FAIR-compliant to encourage long-term community adoption.