Title :
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
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;
Journal_Title :
Engineering in Medicine and Biology Magazine, IEEE
DOI :
10.1109/MEMB.2009.931789
