Focus Session: Frontiers in Computational Chemical Physics III

Presentations

• Development of effective models for vectorial biological processes

  COFFEE_KLATCH · Invited

  March 15, 2006, 8:00 AM – March 15, 2006, 8:36 AM

  Authors

  • Qiang Cui

    • UW-Madison

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• Hierarchical Coarse-Grained Models for Polymer Simulations

  ORAL

  March 15, 2006, 8:36 AM – March 15, 2006, 8:48 AM

  Authors

  • Sheng D. Chao

    • Institute of Applied Mechanics, National Taiwan University

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• Dynamic Phase Transitions in Coupled Motor Proteins

  ORAL

  March 15, 2006, 8:48 AM – March 15, 2006, 9:00 AM

  Authors

  • Anatoly Kolomeisky

  • Eugene Stukalin

    • Rice University

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• Reduced-Dimensional Models for Chemical Dynamics in Complex Environments

  ORAL

  March 15, 2006, 9:00 AM – March 15, 2006, 9:12 AM

  Authors

  • Rigoberto Hernandez

  • Alex V. Popov

  • Eli Hershkovits

    • School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332-0400

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• Structure of Alzheimer's 10-35 $\beta$ peptide from replica-exchange molecular dynamics simulations in explicit water

  ORAL

  March 15, 2006, 9:12 AM – March 15, 2006, 9:24 AM

  Authors

  • Andriy Baumketner

  • Joan-Emma Shea

    • University of California Santa Barbara

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• Orbital Energetics and Molecular Recognition

  ORAL

  March 15, 2006, 9:24 AM – March 15, 2006, 9:36 AM

  Authors

  • Aaron George

    • Targacept, Inc.

  • Rebecca Harris

  • Vishali Mogallapu

  • Yonas Abraham

  • Roberto Car

    • Princeton University

  • Jeffrey Schmitt

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• Unrestricted Hartree-Fock Investigation of the Electron Distribution on the Heme System in Azidohemoglobin-$^{57m}$Fe and $^{14}$N Hyperfine Interactions.

  ORAL

  March 15, 2006, 9:36 AM – March 15, 2006, 9:48 AM

  Authors

  • Archana Dubey

    • University of Central Florida, Orlando

  • H.P. Saha

  • Lee Chow

    • University of Central Florida, Orlando
    • UCF, Orlando
    • UCF Orlando

  • R.H. Scheicher

    • Michigan Technological University, Houghton
    • MTU, Houghton
    • MTU Houghton
    • Michigan Technological University. Houghton

  • N. Sahoo

  • R.H. Pink

  • Dip N. Mahato

  • M.B. Huang

  • T.P. Das

    • State University of New York at Albany
    • SUNY Albany

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• Polymer dynamics and the folding rates of fast folding proteins

  ORAL

  March 15, 2006, 9:48 AM – March 15, 2006, 10:00 AM

  Authors

  • John Portman

    • Kent State University

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• A United Atom Model for Simulation of DNA from Angstroms to Microns in Length

  ORAL

  March 15, 2006, 10:00 AM – March 15, 2006, 10:12 AM

  Authors

  • Thomas Knotts IV

  • Nitin Rathore

  • Juan de Pablo

    • Dept of Chemical and Biological Engineering, Univ of Wisconsin-Madison
    • Dept. Chem. Eng. University of Wisconsin
    • UW Madison
    • Dept. of Chem. \& Biol. Engr., Univ. of Wisconsin
    • Department of Chemical and Biological Engineering - University of Wisconsin-Madison

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• Diffusion Monte Carlo applied to weak interactions - hydrogen bonding and aromatic stacking in (bio-)molecular model systems

  ORAL

  March 15, 2006, 10:12 AM – March 15, 2006, 10:24 AM

  Authors

  • M. Fuchs

  • J. Ireta

  • M. Scheffler

    • Fritz-Haber-Institut der MPG, Berlin

  • C. Filippi

    • Instituut Lorentz, Univ. Leiden

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• Computational Methods for Enhanced Conformational Kinetics

  ORAL

  March 15, 2006, 10:24 AM – March 15, 2006, 10:36 AM

  Authors

  • Ioan Andricioaei

    • University of Michigan

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