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Charles D. Schwieters answers a few questions about this month's
new hot paper in the field of Chemistry.
From
•>>May 2004
Field:
Chemistry
Article Title: The Xplor-NIH NMR molecular structure determination package
Authors: Schwieters,
CD;Kuszewski, JJ;Tjandra, N;Clore, GM
Journal: J MAGN RESON
Volume: 160
Page: 65-73
Year: JAN 2003
* NIH, Div Computat Biosci, Ctr Informat Technol, Bldg 12A, Bethesda, MD 20892 USA.
* NIH, Div Computat Biosci, Ctr Informat Technol, Bethesda, MD 20892 USA.
* NHLBI, Biophys Chem Lab, NIH, Bethesda, MD 20892 USA.
* NIDDKD, Chem Phys Lab, NIH, Bethesda, MD 20892 USA.
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 Why
do you think your paper is highly cited?
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“With contributions
from the NMR group worldwide, the Xplor-NIH package has truly become
an international effort.”
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The paper describes a software package which is widely used in
determining biomolecular structures from nuclear magnetic resonance
(NMR) data. Many structures are determined from NMR data, hence the
high citation count.
Does
it describe a new discovery or a new methodology that's useful to
others?
Rather than a single discovery or method, the software package
comprises a collection of many algorithms, procedures, and databases
which are now freely available for research purposes. These
components have been contributed by the paper's authors and by many
other groups over the course of many years. Most of the components
merited their own papers when they were developed. With
contributions from the NMR group worldwide, the Xplor-NIH package
has truly become an international effort. One of our contributions
is to shepherd contributions into the package and to provide for
proper maintenance.
Could
you summarize the significance of your paper in layman's terms?
The paper announces the general availability of the Xplor-NIH
software package used to determine the structures (or shapes) of
proteins, and DNA and RNA molecules. These shapes are important in
targeted drug design and also for a molecular understanding of
biological processes.
How
did you become involved in this research?
I started working with the legacy X-plor software package in 1999
and quickly realized that it had become difficult to modify and
maintain, and that it lacked up-to-date documentation. My co-authors
and I then proceeded to work on a new development framework,
implement a new compilation model, and collect annotated examples of
use. At this point we felt that the work would be valuable to the
general NMR community, and that lead to the publication.
Charles D. Schwieters
Staff Scientist
Imaging Sciences Laboratory
Division of Computational Bioscience
Center for Information Technology
National Institutes of Health
Bethesda, Maryland, USA
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ESI Special Topics,
May 2004
Citing URL - http://www.esi-topics.com/nhp/2004/may-04-CharlesSchwieters.html
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