GPU-accelerated exploration of biomolecular energy landscapes
RG Mantell, CE Pitt, DJ Wales - Journal of Chemical Theory and …, 2016 - ACS Publications
We present graphics processing unit (GPU)-acceleration of various computational energy
landscape methods for biomolecular systems. Basin-hopping global optimization, the doubly …
landscape methods for biomolecular systems. Basin-hopping global optimization, the doubly …
Accelerated sampling of energy landscapes
RG Mantell - 2017 - repository.cam.ac.uk
In this project, various computational energy landscape methods were accelerated using
graphics processing units (GPUs). Basin-hopping global optimisation was treated using a …
graphics processing units (GPUs). Basin-hopping global optimisation was treated using a …