PropertyValue
is nif:broaderContext of
nif:broaderContext
is schema:hasPart of
schema:isPartOf
nif:isString
  • We present a general fragmentation methodology and accompanying tools called FragIt to help setup these calculations. We present an open source fragmentation methodology, an accompanying command line tool and a corresponding web service called FragIt that enables one to easily fragment any molecule or system of interest using predefined (or custom) patterns to locate fragmentation points. We have tested FragIt on several artificial and naturally occurring proteins with patterns of fragmentation to make reasonable fragments both in terms of the involved chemistry and size. The web service [44] available at http://www.fragit.org enables users to upload their structure, fragment it and download the resulting input file to GAMESS. For greater flexibility, we strongly encourage the use of the command line tool which can be downloaded from the above URL or accessed from the development source at http://www.github.com/FragIt/. The FragIt source code is distributed under an open source license (GPL, version 2 or later) and users of the FragIt code are encouraged to submit changes and additions, especially for their own (fragmentation) methods.
rdf:type