Computational and theoretical aspects of biomolecular structure and dynamics

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Description

This is the final report for a project that sought to evaluate and develop theoretical, and computational bases for designing, performing, and analyzing experimental studies in structural biology. Simulations of large biomolecular systems in solution, hydrophobic interactions, and quantum chemical calculations for large systems have been performed. We have developed a code that implements the Fast Multipole Algorithm (FMA) that scales linearly in the number of particles simulated in a large system. New methods have been developed for the analysis of multidimensional NMR data in order to obtain high resolution atomic structures. These methods have been applied to the study ... continued below

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9 p.

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Garcia, A.E.; Berendzen, J. & Catasti, P., Chen, X. September 1, 1996.

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This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this report can be viewed below.

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Description

This is the final report for a project that sought to evaluate and develop theoretical, and computational bases for designing, performing, and analyzing experimental studies in structural biology. Simulations of large biomolecular systems in solution, hydrophobic interactions, and quantum chemical calculations for large systems have been performed. We have developed a code that implements the Fast Multipole Algorithm (FMA) that scales linearly in the number of particles simulated in a large system. New methods have been developed for the analysis of multidimensional NMR data in order to obtain high resolution atomic structures. These methods have been applied to the study of DNA sequences in the human centromere, sequences linked to genetic diseases, and the dynamics and structure of myoglobin.

Physical Description

9 p.

Notes

OSTI as DE96014571

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  • Other Information: PBD: 1996

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  • Other: DE96014571
  • Report No.: LA-UR--96-2819
  • Grant Number: W-7405-ENG-36
  • DOI: 10.2172/378935 | External Link
  • Office of Scientific & Technical Information Report Number: 378935
  • Archival Resource Key: ark:/67531/metadc685103

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  • September 1, 1996

Added to The UNT Digital Library

  • July 25, 2015, 2:20 a.m.

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  • Feb. 25, 2016, 2:10 p.m.

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Garcia, A.E.; Berendzen, J. & Catasti, P., Chen, X. Computational and theoretical aspects of biomolecular structure and dynamics, report, September 1, 1996; New Mexico. (digital.library.unt.edu/ark:/67531/metadc685103/: accessed August 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.