Accelerating Molecular Dynamics with Hydrogen Mass Repartitioning to Prioritize Immunogenic Neoantigens for Cancer Vaccines through Peptide HLA Binding Free Energy Calculations
Diego Amaya-Ramírez, Jorge Bruce Flórez-Suárez, Juan Diego Mora-Fonseca, Carlos Parra-López
This study uses hydrogen mass repartitioning accelerated molecular dynamics to calculate peptide HLA binding free energies, identifying immunogenic neoantigens for cancer vaccines.
bioRxiv · Oct 17, 2026 · PreprintImmunology