Abstract This application is in the response to NOT-GM-24-021 administrative supplements for equipment purchases. It will support acquisition of Dell’s PowerEdge Rack Server XE8640 equipped with state-of-the art 4th generation of Intel Xeon Platinum processor, 4 NVIDIA H100 GPUs interconnected with NVLink technology, 1 Tb of RDIMM RAM, and 30 Tb of SSD. This architecture will dramatically expand our group’s computational capabilities for simulating voltage-triggered conformational transitions in the voltage-gating ion (K+) channels as proposed in our R35 MIRA award. Our simulations use two copies of a KvAP protein embedded in a double bilayer system (to control the potential) and solvated in water resulting in ca. 400,000 atoms. Simulation timescales required to achieve hypothetical conformational changes can be as long as tens of microseconds at physiological voltages or a few microseconds at elevated voltages. Therefore, a GPU acceleration is crucial to our progress. It will also be integral to modeling of two-dimensional infrared spectra which is a point of collaboration with experimentalists. We will be using machine learning models to correlate spectroscopic observables and structures. GPU- accelerated machine learning is nowadays routine. We plan to use the XE8640 server for such simulations as well. NVIDIA H100 has already been shown to be a powerful architecture for molecular dynamics and machine learning.