Biomolecular Simulation of Base Excision Repair and Protein Signaling

Straatsma, TP ; McCammon, J. A. ; Miller, John H. ; Smith, Paul E. ; Vorpagel, Erich R. ; Wong, Chung F. ; Zacharias, Martin W.

Pacific Northwest National Laboratory (U.S.)

关键词: Electronic Structure;    Dna;    Enzymes;    Computers;    59 Basic Biological Sciences;   

DOI  :  10.2172/877558
RP-ID  :  PNNL-15687
RP-ID  :  AC05-76RL01830
RP-ID  :  877558

美国|英语

来源: UNT Digital Library

【 摘 要 】

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.