Molecular AutoDock

Molecular Graphics Laboratory, The Scripps Research Institute, San Diego, CA, US. http //autodock.scripps.edu. 

Key Words In silico docking AutoDock FlexX GOLD virtual screening automated docking molecular docking. 

Fig. 8. (Opposite page) Example of grid parameter file for use in AutoDock. The file is largely self-explanatory. Reference is made to the grid maps that have been calculated using different molecular entities to probe the interaction with the protein.

Use the SWISS-MODEL (9) to build possible protein structures for these genes dock potential broad-spectrum antibiotics candidates to the active sites with AutoDock (10) and use molecular dynamics simulations to research possible binding modes between antibiotics and target proteins (11). 

AUTODOCK is available from the Molecular Graphics Laboratory, Department of Molecular Biology, The Scripps Research Institute, MB-5 10550 N. Torrey Rines Rd., La Jolla, CA 92037-1000, USA (http //autodock.scripps.edu/). 

G. M. Morris, D. S. Goodsell, R. Huey, and A. J. Olson. Distributed automated docking of flexible ligands to proteins Parallel applications of autodock 2.4. Journal of Computer-Aided Molecular Design, 10 293-304, 1996. 

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