STALK programmers guide

Technical Report · Mon Jul 01 00:00:00 EDT 1996

DOI:https://doi.org/10.2172/285453· OSTI ID:285453

Levine, D; Hallstrom, P; Reeder, G; Walenz, B; Stevens, F ^[1]; Facello, M ^[2]

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1. Argonne National Laboratory, IL (United States)
2. Univ. of Illinois, Champaign, IL (United States)

STALK is a system that models molecular docking between two proteins. A problem is posed as an optimization problem where the objective is to minimize the intermolecular interaction energy between the two molecules. The possible number of conformations between the two molecules can be very large. A parallel genetic algorithm (GA) is used to explore the conformation space and identify the low-energy molecular configurations. The CAVE, a virtual reality environment, can be used to visualize and interact with the system while it is executing. STALK consists of two programs: stalk.ga, the docking program that runs the GA, and stalk. cave, the visualization program. The visualization component is optional.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 285453
• Report Number(s): ANL/MCS-TM-215; ON: TI96014417; TRN: 96:005055
• Resource Relation: Other Information: PBD: Jul 1996
• Country of Publication: United States
• Language: English

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