Adaptive GPU-accelerated force calculation for interactive rigid molecular docking using haptics
A GPU data-parallel adaptive force calculation approach for haptic-based docking. Force updates in less than 2ms for molecules comprising more than 100,000 atoms. Speed improvements of up to 90 times CPU-based force calculation approaches. No precomputation requirements on the receptor. A formula-based strategy for selecting at run-time the partitioning structure.
molecular docking proteinprotein interactions structure-based drug design force feedback proximity querying