Geometry Optimization of Kringle 1 of Plasminogen Using the PM3 Semiempirical Method

Andrew D. Daniels, Gustavo E. Scuseria, Ödön Farkas, H. Bernhard Schlegel

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8 Citations (Scopus)

Abstract

The results of a geometry optimization on the 1226 atom Kringle 1 of plasminogen are presented. The energy and gradients were calculated using a linear-scaling PM3 semiempirical method with a conjugate gradient density matrix search replacing the diagonalization step. The geometry was optimized with the rational function optimization technique combined with a modified version of the direct inversion in the iterative subspace procedure. The optimization required 362 geometry update steps to reach a local minimum. An analysis is given of the optimization and timing results using a single processor on the SGI Origin2000.

Original languageEnglish
Pages (from-to)82-89
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume77
Issue number1
DOIs
Publication statusPublished - Mar 5 2000

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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