结构生物学sturcture biology explore-63.pdfVIP

190 Molecular dynamics simulations Tomas Hansson, Chris Oostenbrink and Wilfred F van Gunsteren* Molecular dynamics simulations have become a standard tool knowledge about the general properties of molecular for the investigation of biomolecules. Simulations are structure that is embodied in the hundreds of parameters performed of ever bigger systems using more realistic of a molecular mechanics force field. It is no news to boundary conditions and better sampling due to longer readers of this journal that, today, virtually all structures of sampling times. Recently, realistic simulations of systems as biomolecules obtained by X-ray crystallography or NMR complex as transmembrane channels have become feasible. spectroscopy are MD refined. Simulations aid our understanding of biochemical processes and give a dynamic dimension to structural data; for example, MD is not a mere historical phenomenon, but a rapidly the transformation of harmless prion protein into the developing field of science. In this article, we review the disease-causing agent has been modeled. recent literature in the field of classical biomolecular dynamics simulations, discussing some of the new Addresses developments and methodological progress, as well as Laboratory of Physical Chemistry, Swiss Federal Institute of highlighting a few of the more exciting applications. For Technology Zürich, ETH-Hönggerberg, 8093 Zürich, Switzerland all kinds of simulation, a major question concerns the *e-mail: wfvgn@igc.phys.chem.ethz.ch