Hierarchies of simulation methods in understanding biomolecular function
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on the Application of Fundamental Theory to Problems of Biology and Pharmacology
Volume 48, Issue Supplement 20, pages 25–36, 13/20 March 1993
How to Cite
Jakobsson, E. (1993), Hierarchies of simulation methods in understanding biomolecular function. Int. J. Quantum Chem., 48: 25–36. doi: 10.1002/qua.560480707
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 8 JUL 1993
This paper deals with the hierarchy of simulation methods and theoretical analysis that may be used in understanding biomolecular function. The hierarchy proceeds from the most detailed and most difficult for large systems and long times—quantum mechanics—to the least detailed and most readily directly applicable to large systems and long times—integrated constitutive theory. Substantial advances in understanding biological systems can come from linking these different hierarchies into integrated comprehensive descriptions of biomolecular function. This paper critically reviews several recent and ongoing studies of biomolecular function in membranes that accomplish this linking. These studies are chosen to illustrate both the power of this approach and possible pitfalls in particular applications. © 1993 John Wiley & Sons, Inc.