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Supercomputer applications in molecular modeling

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1 Author(s)
Gund, T.M. ; New Jersey Inst. of Technol., Newark, NJ, USA

An overview of the functions performed by molecular modeling is given. Molecular modeling techniques benefiting from supercomputing are described, namely, conformation, search, deriving bioactive conformations, pharmacophoric pattern searching, receptor mapping, and electrostatic properties. The use of supercomputers for problems that are computationally intensive, such as protein structure prediction, protein dynamics and reactivity, protein conformations, and energetics of binding is also examined. The current status of supercomputing and supercomputer resources are discussed.<>

Published in:

Engineering in Medicine and Biology Magazine, IEEE  (Volume:7 ,  Issue: 4 )