MolSim Pro

MolSim Pro accelerates drug discovery by simulating molecular interactions at atomic precision.

Core Engine

• Parallelization: Hybrid MPI/OpenMP implementation for HPC clusters.
• Force Fields: Supports AMBER and CHARMM force fields.
• Visualization: Integrated 3D viewer for trajectories using NGLView.

Impact

Used by university research groups to screen potential inhibitors for viral proteases.