Paper Citing NAMD - Abstract
Demchuk, O. M.; Karpov, P. A.; Blume, Ya B.
Docking small ligands to molecule of the plant FtsZ protein: Application of the CUDA technology for faster computations
CYTOLOGY AND GENETICS, 46:172-179, MAY 2012
The opportunities to apply the CUDA technology for faster computations in structural biology and bioinformatics are reviewed and analyzed. Using HEX 6.1 software, we performed a comparative analysis of the efficiency and the increase in quality after CUDA application. The work was conducted on the example of rigid docking of low-molecular-weight compounds of different classes on the surface of the Arabidopsis thaliana FtsZ. Several potential binding sites of benzimidazoles to the plant FtsZ were identified.
