Two-center-multipole expansion method: application to macromolecular systems

Phys Rev E Stat Nonlin Soft Matter Phys. 2007 May;75(5 Pt 1):051912. doi: 10.1103/PhysRevE.75.051912. Epub 2007 May 17.

Abstract

We propose a theoretical method for the calculation of the interaction energy between macromolecular systems at large distances. The method provides a linear scaling of the computing time with the system size and is considered as an alternative to the well-known fast multipole method. Its efficiency, accuracy, and applicability to macromolecular systems is analyzed and discussed in detail.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Animals
  • Computer Simulation
  • Macromolecular Substances / chemistry*
  • Models, Chemical*
  • Models, Molecular*
  • Pancreas / enzymology*
  • Protein Conformation
  • Swine
  • Trypsin / chemistry*
  • Trypsin / ultrastructure*
  • Trypsin Inhibitors / chemistry*

Substances

  • Macromolecular Substances
  • Trypsin Inhibitors
  • Trypsin