Computational multiscale modeling in protein--ligand docking

Author

Taufer, Michela ; Armen, Roger S. ; Chen, Jianhan ; Teller, Patricia J. ; Brooks, Charles L., III

Author_Institution

Univ. of Delaware, Newark, DE

Volume

28

Issue

2

fYear

2009

Firstpage

58

Lastpage

69

Abstract

The term multiscale modeling usually refers to solving physical problems along multiple spatial or temporal scales. This definition can also be extended to include other nonorthogonal descriptive scales, to allow a hierarchical approach to accurate and efficient problem solving. Therefore, the scales proposed in this article are not the traditional scales currently used in life sciences. We deal with computational rather than experimental multi- scales, and we extend this language to describe the problem of protein-ligand docking.

Keywords

Internet; biology computing; molecular biophysics; molecular dynamics method; proteins; Internet; computational multiscale modeling; distributed computing; drug discovery; heterogeneous computing; molecular dynamics; protein folding; protein structure prediction; protein-ligand docking; public-resource computing; Biochemistry; Biological system modeling; Cardiac disease; Cardiovascular diseases; Chemical compounds; Computational modeling; Geometry; Inhibitors; Lead compounds; Proteins; Algorithms; Computational Biology; Computer Simulation; Ligands; Models, Molecular; Monte Carlo Method; Protein Binding; Proteins; Solvents;

fLanguage

English

Journal_Title

Engineering in Medicine and Biology Magazine, IEEE

Publisher

ieee

ISSN

0739-5175

Type

jour

DOI

10.1109/MEMB.2009.931789

Filename

4809862