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 are critical for these studies, as demanding structure calculations and molecular dynamics simulations exceed our local computational capacity. We have evaluated the use of Tetralith as a resource in our projects under the small compute project NAISS 2025/22-1009. We concluded that Tetralith has the potential to significantly accelerate our workflows. However, we request the Medium Compute package to enable larger-scale simulations, and extended trajectory sampling. Expanded HPC access will enable four sub-projects focused on diverse enzymatic and receptor systems, advancing mechanistic insight and structure-guided design of functional bioactive compounds.