STALK users guide

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

DOI:https://doi.org/10.2172/379000· OSTI ID:379000

Levine, D ^[1]; Facello, M ^[2]; Hallstrom, P; Reeder, G; Walenz, B ^[3]; Stevens, F ^[4]

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1. Argonne National Lab., IL (United States). Mathematics and Computer Science Div.
2. Illinois Univ., Urbana, IL (United States). Dept. of Computer Science
3. Argonne National Lab., IL (United States)
4. Argonne National Lab., IL (United States). Center for Mechanistic Biology and Biotechnology

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 free energy of the molecular system by maximizing the intermolecular interaction energy between the 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 systems while it is executing.

• Research Organization: Argonne National Lab., IL (United States). Mathematics and Computer Science Div.
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 379000
• Report Number(s): ANL/MCS-TM-214; ON: DE96014266
• Resource Relation: Other Information: PBD: Jul 1996
• Country of Publication: United States
• Language: English

Related Subjects

55 BIOLOGY AND MEDICINE
BASIC STUDIES
99 MATHEMATICS
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MISCELLANEOUS
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S CODES
PROTEIN ENGINEERING
PROTEINS
MOLECULES
MOLECULAR BIOLOGY
MANUALS
INTERMOLECULAR FORCES
MATHEMATICAL MODELS
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