Title :
Transport in Protein Crystals, Part I: Insights from Molecular Simulations
Author_Institution :
Nat. Res. Council of Canada, Ottawa
Abstract :
In addition to simulations of transport processes in protein crystals, this article highlights the importance of protein-solvent interactions. It is important, for example, to know whether the catalytic properties of proteins are the same in crystal and in solution.
Keywords :
biochemistry; biodiffusion; catalysis; molecular dynamics method; proteins; catalytic properties; molecular simulations; protein crystals; protein-solvent interactions; transport processes; Amino acids; Biological materials; Computational modeling; Crystallization; Crystals; Lattices; Nanoporous materials; Proteins; Solvents; Water; computer simulation; protein crystals; water transport;
Journal_Title :
Computing in Science & Engineering
DOI :
10.1109/MCSE.2007.108
