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

doi:10.1080/08927020500108262

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

School of Medicine

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

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 language	English (US)
Pages (from-to)	623-636
Number of pages	14
Journal	Molecular Simulation
Volume	31
Issue number	9
DOIs	https://doi.org/10.1080/08927020500108262
State	Published - Aug 10 2005

Keywords

Biomembranes
Biomolecules
Hydrophobic chromatography
Mesoscopic simulation

ASJC Scopus subject areas

General Chemistry
Information Systems
Modeling and Simulation
General Chemical Engineering
General Materials Science
Condensed Matter Physics

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10.1080/08927020500108262

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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.",

keywords = "Biomembranes, Biomolecules, Hydrophobic chromatography, Mesoscopic simulation",

author = "Kosta Makrodimitris and Fernandez, {Erik J.} and Woolf, {Thomas B.} and O'Connell, {John P.}",

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AU - Fernandez, Erik J.

AU - Woolf, Thomas B.

AU - O'Connell, John P.

PY - 2005/8/10

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N2 - 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.

AB - 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.

KW - Biomembranes

KW - Biomolecules

KW - Hydrophobic chromatography

KW - Mesoscopic simulation

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

Abstract

Keywords

ASJC Scopus subject areas

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