Metalloproteins: Theory and Experiment

Presentations

• Hartree - Fock study of the Heme Unit of deoxy-hemoglobin for Hyperfine Interactions and Vibrational Properties.

  ORAL

  March 6, 2007, 12:30 PM – March 6, 2007, 12:42 PM

  Authors

  • T.P. Das

    • SUNY Albany

  • K. Ramani Lata

    • SUNY Albany

  • R.H. Pink

    • SUNY Albany

  • Dip N. Mahato

    • SUNY Albany

  • Archana Dubey

    • UCF, Orlando

  • H.P. Saha

    • UCF, Orlando

  • A.F. Schulte

    • UCF, Orlando

  • Lee Chow

    • UCF, Orlando

  • R.H. Scheicher

    • MTU, Houghton

  • N.B. Maharjan

    • Tribhuvan University, Nepal

  • N. Sahu

    • U.T.M.D Anderson Cancer Center, Houston

  View abstract →

• DFT Studies of NO Activation of Heme Proteins.

  ORAL

  March 6, 2007, 12:42 PM – March 6, 2007, 12:54 PM

  Authors

  • A. Barabanschikov

    • Northeastern University

  • J.T. Sage

    • Northeastern University

  • N.J. Silvernail

    • University of Notre Dame

  • W.R. Scheidt

    • University of Notre Dame

  • J. Zhao

    • Advanced Photon Source, Argonne, IL

  • Wolfgang Sturhahn

    • Advanced Photon Source, Argonne, IL

  • E.E. Alp

    • Advanced Photon Source, Argonne, IL

  View abstract →

• Ab-Initio-Based Approach to Study Complete Metalloproteins: Divide and Conquer Geometry Optimization of Nitric-Oxide Reductase

  ORAL

  March 6, 2007, 12:54 PM – March 6, 2007, 1:06 PM

  Authors

  • Yutao Yue

  • Teepanis Chachiyo

  • Jorge H. Rodriguez

    • Department of Physics, Purdue University, West Lafayette, IN 47907-2036

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• Ab-Initio Based Computation of Rate Constants for Spin Forbidden Metalloprotein-Substrate Reactions

  ORAL

  March 6, 2007, 1:06 PM – March 6, 2007, 1:18 PM

  Authors

  • Abdullah Ozkanlar

  • Jorge H. Rodriguez

    • Department of Physics, Purdue University, West Lafayette, IN 47907-2036

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• Dependence of Localized Electronic Structure on Ligand Configuration in the [2Fe] Hydrogenase Catalytic Core$^{\ast}$

  ORAL

  March 6, 2007, 1:18 PM – March 6, 2007, 1:30 PM

  Authors

  • Christopher H. Chang

    • National Renewable Energy Laboratory

  • Kwiseon Kim

    • National Renewable Energy Laboratory

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• Ab Initio Computation of Spin Orbit Coupling Effects on Magnetic Properties of Iron-Containing Complexes and Proteins

  ORAL

  March 6, 2007, 1:30 PM – March 6, 2007, 1:42 PM

  Authors

  • Fredy Aquino

  • Jorge H. Rodriguez

    • Department of Physics, Purdue University, West Lafayette, IN 47907-2036

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• F\"{o}rster-type mechanism of the redox-driven proton pump

  ORAL

  March 6, 2007, 1:42 PM – March 6, 2007, 1:54 PM

  Authors

  • Lev Mourokh

    • Queens College of CUNY

  • Anatoly Smirnov

    • Frontier Research System, RIKEN, Japan

  • Franco Nori

    • Frontier Research System, RIKEN, Japan

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• Investigation of copper(II) binding to the protein precursor of Non-Amyloid-Beta Component of Alzheimer Disease Amyloid Plaque

  ORAL

  March 6, 2007, 1:54 PM – March 6, 2007, 2:06 PM

  Authors

  • Francis Rose

    • N.C. State University

  • Miroslav Hodak

    • North Carolina State University
    • N.C. State University

  • Jerry Bernholc

    • N.C. State University

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• Cooperative binding modes of Cu(II) in prion protein

  ORAL

  March 6, 2007, 2:06 PM – March 6, 2007, 2:18 PM

  Authors

  • Miroslav Hodak

    • North Carolina State University
    • N.C. State University

  • Robin Chisnell

  • Wenchang Lu

  • Jerry Bernholc

  View abstract →

• Studies of myoglobin dynamics by dielectric relaxation spectroscopy

  ORAL

  March 6, 2007, 2:18 PM – March 6, 2007, 2:30 PM

  Authors

  • Guo Chen

    • Los Alamos National Lab

  • I. Mihut

    • Los Alamos National Lab

  • B. H. McMahon

    • Los Alamos National Lab

  • A. Migliori

    • Los Alamos National Lab

  • P. W. Fenimore

    • Los Alamos National Lab

  View abstract →

• Vibrational Characterization of Myoglobin Compound II

  ORAL

  March 6, 2007, 2:30 PM – March 6, 2007, 2:42 PM

  Authors

  • W. Zeng

  • A. Barabanschikov

  • Y. Zhang

  • J.T. Sage

    • Northeastern University

  • E.E. Alp

  • W. Sturhahn

  • J. Zhao

    • Argonne National Laboratory

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• Investigations of the 40cm$^{-1}$ mode in hexacoordinated ferric heme systems

  ORAL

  March 6, 2007, 2:42 PM – March 6, 2007, 2:54 PM

  Authors

  • Flaviu Gruia

    • Northeastern University

  • Xiong Ye

    • Northeastern University

  • Paul Champion

    • Northeastern University

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• Novel photo-protection mechanism in strongly coupled chlorophyll complexes: triplet excitons in chlorosomes and in artificial chlorophyll aggregates.

  ORAL

  March 6, 2007, 2:54 PM – March 6, 2007, 3:06 PM

  Authors

  • Sergei Savikhin

    • Purdue University

  • Hanyoup Kim

    • Purdue University

  • Hui Li

  • Julia Maresca

  • Donald Bryant

    • The Pennsylvania State University

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• Transport dynamics in membranes of photosynthetic purple bacteria

  ORAL

  March 6, 2007, 3:06 PM – March 6, 2007, 3:18 PM

  Authors

  • Felipe Caycedo

    • Universidad de los Andes

  • Ferney Rodriguez

    • Universidad de los Andes

  • Luis Quiroga

    • Universidad de los Andes

  • Francesca Fassioli

    • University of Oxford

  • Neil Johnson

    • University of Oxford

  View abstract →