The pmemd.cuda GPU Implementation

Automated docking refinement and virtual compound screening with absolute binding free energy calculations

AMBER14 & GPUs

Biomolecules, Free Full-Text

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

GPU-Accelerated All-atom Particle-Mesh Ewald Continuous Constant pH Molecular Dynamics in Amber

CUDA and MPI profile of the CUDA-accelerated HPL application. The MPI

CUDA kernels in python

Automation of absolute protein-ligand binding free energy calculations for docking refinement and compound evaluation

The pmemd.cuda GPU Implementation

GPU-Accelerated All-atom Particle-Mesh Ewald Continuous Constant pH Molecular Dynamics in Amber

Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package - Mermelstein - 2018 - Journal of Computational Chemistry - Wiley Online Library