Diego Amaya-Ramírez

Accelerating Molecular Dynamics with Hydrogen Mass Repartitioning to Prioritize Immunogenic Neoantigens for Cancer Vaccines through Peptide HLA Binding Free Energy Calculations

This study uses hydrogen mass repartitioning accelerated molecular dynamics to calculate peptide HLA binding free energies, identifying immunogenic neoantigens for cancer vaccines.

HLA-EpiCheck: A B-cell epitope prediction tool for HLA proteins using molecular dynamics simulation data.

HLA-EpiCheck predicts B-cell epitopes on HLA proteins using molecular dynamics simulations and outperforms existing methods, aiding in organ transplant matching.