Category Archives: Citation

15Jun/18

New citation

The AQUA-DUCT software was used to analyse water access into D-amino acid oxidase (DAAO). The results were published recently in PLOS ONE journal.

K. Subramanian, A. Góra, R. Spruijt, K. Mitusińska, M. Suarez-Diez, V. M. dos Santos, P. J. Schaap: Modulating D-amino acid oxidase (DAAO) substrate specificity through facilitated solvent access. PLoS ONE 13(6): e0198990. DOI: 10.1371/journal.pone.0198990 ARTICLEOpen Access

Trajectories of selected water molecules which has entered active site during MD simulations calculated by AQUA-DUCT. Each figure presents trajectory of single water molecule divided into 4 parts: inside active site cavity (green line), from surface to the active site cavity (red lines), from active site cavity to the surface (blue lines) and that parts when water has left active site and travel back again due to geometrical constrains (yellow line), the number corresponds to raw path numbering by AQUA-DUCT.