GPU-Accelerated All-atom Particle-Mesh Ewald Continuous Constant pH Molecular Dynamics in Amber
J. A. Harris, R. Liu, V. Martins de Oliveira, E. Vazquez Montelongo, J. A. Henderson, J. Shen
This paper introduces a GPU-accelerated all-atom continuous constant pH MD method with PME electrostatics in Amber22, validated on six proteins with improved pKa accuracy and biological relevance.
bioRxiv · Jun 4, 2022Biophysics