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. Author manuscript; available in PMC: 2019 Dec 27.
Published in final edited form as: J Chem Inf Model. 2019 Nov 14;59(11):4821–4832. doi: 10.1021/acs.jcim.9b00754

Figure 2: Timing of the GPU-based titration simulations.

Figure 2:

(a) The time (in hours) required to run a 2-ns single-pH simulation on a single NVIDIA Geforce 2080 graphics card for the 11 proteins discussed in the main text. (b) GPU speedup relative to one core on the AMD Opteron 6276 processor node with 64 cores. The simulations ran on 2–8 cores and the time was extrapolated to one core.