The scientific method most commonly used to determine molecular structures. Individual molecules cannot be seen under a light microscope because the wavelength of visible light is larger than the molecular size. However, crystals are made up of an array of many (~1011-1012) identical, regularly-spaced molecules, and the regular spacing allows a technique called X-ray diffraction to be used to “see” the molecules that comprise the crystal.
Published in Chapter:
Molecular Structure Determination on the Grid
Russ Miller (Hauptman-Woodward Medical Research Institute and SUNY-Buffalo, USA) and Charles Weeks (Hauptman-Woodward Medical Research Institute, USA)
Copyright: © 2009
|Pages: 19
DOI: 10.4018/978-1-60566-374-6.ch017
Abstract
Grids represent an emerging technology that allows geographically- and organizationally-distributed resources (e.g., compute systems, data repositories, sensors, imaging systems, and so forth) to be linked in a fashion that is transparent to the user. The New York State Grid (NYS Grid) is an integrated computational and data grid that provides access to a wide variety of resources to users from around the world. NYS Grid can be accessed via a Web portal, where the users have access to their data sets and applications, but do not need to be made aware of the details of the data storage or computational devices that are specifically employed in solving their problems. Grid-enabled versions of the SnB and BnP programs, which implement the Shake-and-Bake method of molecular structure (SnB) and substructure (BnP) determination, respectively, have been deployed on NYS Grid. Further, through the Grid Portal, SnB has been run simultaneously on all computational resources on NYS Grid as well as on more than 1100 of the over 3000 processors available through the Open Science Grid.