Theory, Modeling and Simulation Annual Report 2000 Page: 2 of 16
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Cover Photo: C"-H---O=C hydrogen bonds in the n-sheet formed by the protein called
Achromobacter protease I. Numbers indicate estimated distances (in angstroms) between the
hydrogen atoms (white) and oxygen atoms (red). Carbon atoms are shown in gray and nitrogen
atoms in blue. High-level ab initio calculations provide a lower limit of -2.1 kcal/mol for the
C"-H---O=C hydrogen bond. The magnitude of this interaction, roughly one-half the strength
of the N-H---O=C hydrogen bond, suggests that C"-H---O=C hydrogen bonding may represent
a hitherto unrecognized contribution to protein conformation.
This collaborative research effort among scientists in the Theory, Modeling, and Simulation
(TM&S) directorate and the Universidad Autonoma Metropolitana - Iztapalapa exemplifies the
effective use of high performance computers in developing accurate force field parameters to
provide a more quantitative understanding of complex biological systems. The TM&S directorate
also operates the Molecular Science Computing Facility (MSCF), a national user resource, in
support of environmental molecular research projects.
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Dixon, David A; Garrett, Bruce C; Straatsma, TP; Jones, Donald R; Studham, Scott; Harrison, Robert J et al. Theory, Modeling and Simulation Annual Report 2000, report, November 1, 2001; Richland, Washington. (https://digital.library.unt.edu/ark:/67531/metadc724936/m1/2/: accessed April 23, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.