Biomolecular Simulation of Base Excision Repair and Protein Signaling

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The goal of the Biomolecular Simulation of Base Excision Repair and Protein Signaling project is to enhance our understanding of the mechanism of human polymerase-, one of the key enzymes in base excision repair (BER) and the cell-signaling enzymes cyclic-AMP-dependent protein kinase. This work used molecular modeling and simulation studies to specifically focus on the • dynamics of DNA and damaged DNA • dynamics and energetics of base flipping in DNA • mechanism and fidelity of nucleotide insertion by BER enzyme human polymerase-β • mechanism and inhibitor design for cyclic-AMP-dependent protein kinase. Molecular dynamics simulations and electronic structure calculations have ... continued below

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Straatsma, TP; McCammon, J. A.; Miller, John H.; Smith, Paul E.; Vorpagel, Erich R.; Wong, Chung F. et al. March 3, 2006.

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  • Pacific Northwest National Laboratory (U.S.)
    Publisher Info: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States), Environmental Molecular Sciences Laboratory (EMSL)
    Place of Publication: Richland, Washington

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Description

The goal of the Biomolecular Simulation of Base Excision Repair and Protein Signaling project is to enhance our understanding of the mechanism of human polymerase-, one of the key enzymes in base excision repair (BER) and the cell-signaling enzymes cyclic-AMP-dependent protein kinase. This work used molecular modeling and simulation studies to specifically focus on the • dynamics of DNA and damaged DNA • dynamics and energetics of base flipping in DNA • mechanism and fidelity of nucleotide insertion by BER enzyme human polymerase-β • mechanism and inhibitor design for cyclic-AMP-dependent protein kinase. Molecular dynamics simulations and electronic structure calculations have been performed using the computer resources at the Molecular Science Computing Facility at the Environmental Molecular Sciences Laboratory.

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  • Report No.: PNNL-15687
  • Grant Number: AC05-76RL01830
  • DOI: 10.2172/877558 | External Link
  • Office of Scientific & Technical Information Report Number: 877558
  • Archival Resource Key: ark:/67531/metadc873279

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  • March 3, 2006

Added to The UNT Digital Library

  • Sept. 21, 2016, 2:29 a.m.

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  • Nov. 22, 2016, 9:25 p.m.

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Straatsma, TP; McCammon, J. A.; Miller, John H.; Smith, Paul E.; Vorpagel, Erich R.; Wong, Chung F. et al. Biomolecular Simulation of Base Excision Repair and Protein Signaling, report, March 3, 2006; Richland, Washington. (digital.library.unt.edu/ark:/67531/metadc873279/: accessed August 17, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.