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This mediation suggested that, similar to the crystal packing, water molecules might also play an important role in guest-host complexation, and it might be necessary to include them in the multimeric host system for docking.
The system for docking of SNC-80 to the orthosteric binding pocket of the ultra-high-resolution crystal structure of δ-OR (PDB entry 4N6H 24)) instead of the crystallographic ligand naltrindole was prepared using Maestro within Schrödinger Suite 2014-1.
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effective and safe procedures for docking; c.
Based on the re-docking results, GOLD was used for docking.
For a sorted 9 k indinavir library docked in VN mode on a 2,048 core system, sorting improved docking speed by 10%, though it was still 9% slower than SMP mode (data not shown).
Three different systems were constructed for the molecular dynamics study of the enzyme's activity: a control system with no substrate, a system with cellohexaose docked to the Man5B catalytic site, and a system with mannohexaose docked.
The automatic docking system for this Progress spacecraft had failed on the first docking in November.
At the front end was a docking system for Soyuz ferries.
At the time of his death he was working on a double-decker docking system for the Airbus A380, a superjumbo jet that is planned to have two seating levels.
The iCarta is a stereo docking system for using your iPod in the bathroom.
The US Air Force Research Laboratory's Advanced Power Technology Office is testing a newly designed hybrid electric-battery powered mobile dock system for maintenance of Lockheed C-5 Galaxy military transport aircraft at the Warner Robins Air Logistics Complex in Georgia.
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