Molecular Dynamics Simulation of protein unfolding on lipid nanodomains

ORAL

Abstract

Beta amyloid (beta-40), a short peptide associated with Alzheimer disease, can exist in the alpha-helix, beta-sheet or global conformation depending on its environment. The role of self-assembling lipid nanodomains on the conformational transition of this peptide was examined using Coarse-grained MD simulations. A stable cholesterol superlattice consisting of phosphatidylcholine and cholesterol was constructed to mimic the neuronal membrane. The unfolding kinetics of beta-40 on this superlattice surface as compared with that in solution was determined. Our results suggest a critical role of the nanostructure of lipid surface on protein unfolding at a biologically relevant time scale of hundreds of nanoseconds.

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Authors

  • Liming Qiu

  • Shufang Su

    Iowa State University, Los Alamos National Laboratory, Lawrence Livermore National Laboratory, University of Arizona, Sandia National Laboratories, Physics Department, Texas Tech University, Lubbock, TX 79409-1051, Northwestern University, Texas Tech University, University of Utah Department of Physics, University of Toulouse-UPS, IRSAMC, Toulouse, France, University of Arizona, Department of Physics, National Institute of Advanced Industrial Science and Technology, Texas A\&M University, Midwest Proton Radiotherapy Institute, Birdville ISD, Universidad de Colima, Universidad de Buenos Aires, Brigham Young University, UT Atlington, MV Systems, Colorado State University, St. Petersburg Electrotechnical University, New Mexico State University, Texas State Univ., CAMD/LSU, Texas Christian University, Fort Worth, TX, North Side High School, Fort Worth, TX, Nitronex Corporation, Arizona State University, Angelo State University Department of Physics, Texas Tech University Deptarment of Electrical Engineering

  • Shufang Su

    Iowa State University, Los Alamos National Laboratory, Lawrence Livermore National Laboratory, University of Arizona, Sandia National Laboratories, Physics Department, Texas Tech University, Lubbock, TX 79409-1051, Northwestern University, Texas Tech University, University of Utah Department of Physics, University of Toulouse-UPS, IRSAMC, Toulouse, France, University of Arizona, Department of Physics, National Institute of Advanced Industrial Science and Technology, Texas A\&M University, Midwest Proton Radiotherapy Institute, Birdville ISD, Universidad de Colima, Universidad de Buenos Aires, Brigham Young University, UT Atlington, MV Systems, Colorado State University, St. Petersburg Electrotechnical University, New Mexico State University, Texas State Univ., CAMD/LSU, Texas Christian University, Fort Worth, TX, North Side High School, Fort Worth, TX, Nitronex Corporation, Arizona State University, Angelo State University Department of Physics, Texas Tech University Deptarment of Electrical Engineering