The Grøtli laboratory integrates synthetic and computational chemistry to design bioactive small molecules that modulate cellular processes and serve as molecular probes. Our in silico strategy combines molecular docking, molecular dynamics simulations, and structure–activity relationship (SAR) studies to guide synthetic efforts and predict reactivity, conformational preferences, and target interactions prior to synthesis. High-performance computing (HPC) resources have been essential for the successful execution of our projects under the current NAISS allocation. During the project period, we have established robust computational workflows and performed extensive molecular dynamics simulations across several of our medicinal chemistry and chemical biology programmes. The results have directly informed compound design and prioritisation for synthesis and biological evaluation. We now request a continuation of the Medium Compute allocation to extend these studies and to support additional large-scale simulations, free energy calculations, and quantum chemical investigations. Continued access to Tetralith will enable longer simulation timescales, broader exploration of chemical space, and the expansion of our computational efforts into new target systems.