Endopolygalacturonase I from Stereum purpureum complexed with a galacturonate at 1.00 A resolution. Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ENDOPOLYGALACTURONASE, ... Autho
Data set contains 3 folders: 1) Protein preparation (1LPB) 2) XP Docking of Bromhexine and Orlistat 3) MD Simulation of Bromhexine and Orlistat (3 replicates)
Förster resonant energy transfer (FRET) can be an efficient energy transfer mechanism between densely packed fluorescent emitters. It plays a key role in photosynthesis but may also be detrimental. I
Non-bonded interactions of the docked complexes after the 100-ns simulation time, where H, PS, PA, and A represent hydrogen, pi-sulfur, pi-alkyl, and alkyl bonds, respectively.