ALLD: An object-oriented mesoscopic simulation program for polar biomolecules in hydrophobic chromatography or biomembranes

Kosta Makrodimitris, Erik J. Fernandez, Thomas B. Woolf, John P. O'Connell

Research output: Contribution to journalArticlepeer-review

Abstract

The ALLD simulation software implements a mesoscopic lattice method to model hydrophobia chromatographic systems and biomembranes. The basis and some initial results of these applications emphasizing reversed phase chromatography of peptides are reviewed. The program structure and coding are described along with concepts for parallelization to simulate massive systems and large biomolecules. Extensions of the method for simulations with variable temperature, solute and solvent polarization, effects of ionized solutes and added salts and heterogeneous media are presented.

Original languageEnglish (US)
Pages (from-to)623-636
Number of pages14
JournalMolecular Simulation
Volume31
Issue number9
DOIs
StatePublished - Aug 10 2005

Keywords

  • Biomembranes
  • Biomolecules
  • Hydrophobic chromatography
  • Mesoscopic simulation

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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