Biomolecular Computation

Presentations

• Quantum Mechanical Study of C-Terminal Cleavage Reaction in Inteins

  ORAL

  March 13, 2006, 8:00 AM – March 13, 2006, 8:12 AM

  Authors

  • Philip Shemella

    • Rensselaer Polytechnic Institute - Department of Physics, Applied Physics \& Astronomy

  • Saroj Nayak

  • Brian Pereira

  • Shekhar Garde

  • Georges Belfort

    • Rensselaer Polytechnic Institute - Troy, NY

  • Patrick Van Roey

  • Vicky Derbyshire

  • Marlene Belfort

    • Wadsworth Center - Albany, NY

  View abstract →

• Evolutionary Strategies for Protein Folding

  ORAL

  March 13, 2006, 8:12 AM – March 13, 2006, 8:24 AM

  Authors

  • Srinivasa Murthy Gopal

  • Wolfgang Wenzel

    • INT, Forschungszentrum Karlsruhe

  View abstract →

• Towards predictive molecular dynamics simulations of DNA: electrostatics and solution/crystal environments

  ORAL

  March 13, 2006, 8:24 AM – March 13, 2006, 8:36 AM

  Authors

  • Volodymr Babin

  • Jason Baucom

    • North Carolina State University

  • Thomas Darden

    • National Institute of Environmental Health Sciences

  • Celeste Sagui

    • North Carolina State University

  View abstract →

• Coarse-grained model of chaperonin-mediated protein folding

  ORAL

  March 13, 2006, 8:36 AM – March 13, 2006, 8:48 AM

  Authors

  • George Stan

    • National Institutes of Health

  • D. Thirumalai

    • IPST, University of Maryland

  • George Lorimer

    • University of Maryland

  • Bernard Brooks

    • National Institutes of Health

  View abstract →

• Using Molecular Dynamics simulations in the analysis of Electron Spin Resonance spectra

  ORAL

  March 13, 2006, 8:48 AM – March 13, 2006, 9:00 AM

  Authors

  • Deniz Sezer

    • Physics Dept., Cornell Univ.

  • Benoit Roux

    • IMPS, IBD, CIS, Univ. of Chicago

  View abstract →

• Locating structural energy minimum of biological molecules in explicit solvent

  ORAL

  March 13, 2006, 9:00 AM – March 13, 2006, 9:12 AM

  Authors

  • Eric Dykeman

  • Otto Sankey

    • Arizona State University

  View abstract →

• Predicting 3D structures of transient protein-protein complexes

  ORAL

  March 13, 2006, 9:12 AM – March 13, 2006, 9:24 AM

  Authors

  • Petras Kundrotas

    • Clemson University

  • Emil Alexov

    • Dept. of Physics \& Astronomy, Clemson University, Clemson, South Carolina

  View abstract →

• Charge transfers from Na atom in (H2O)n clusters and in water solution

  ORAL

  March 13, 2006, 9:24 AM – March 13, 2006, 9:36 AM

  Authors

  • Takeshi Nozue

  • Junichi Hoshino

  • Kazuo Tsumuraya

    • Meiji University

  View abstract →

• Coarse-graining protein energetics in sequence variables

  ORAL

  March 13, 2006, 9:36 AM – March 13, 2006, 9:48 AM

  Authors

  • Fei Zhou

    • Department of Physics, Massachusetts Institute of Technology

  • Gevorg Grigoryan

  • Amy Keating

    • Departments of Biology, MIT

  • Gerbrand Ceder

    • Departments of Materials Science and Engineering, MIT

  • Dane Morgan

    • Department of Materials Science and Engineering, University of Wisconsin - Madison

  View abstract →

• MAME Water Model: hydrogen bonding, electrostatic, polarization and van der Waals interactions in water.

  ORAL

  March 13, 2006, 9:48 AM – March 13, 2006, 10:00 AM

  Authors

  • Eugene Tsiper

    • George Mason University and Naval Research Lab, Washington DC

  View abstract →

• Accurate computation and interpretation of spin-dependent properties in metalloproteins

  ORAL

  March 13, 2006, 10:00 AM – March 13, 2006, 10:12 AM

  Authors

  • Jorge Rodriguez

    • Department of Physics, Purdue University

  View abstract →

• Computational studies of a redox-driven proton pump: Cytochrome c oxidase and biological energy transduction

  ORAL

  March 13, 2006, 10:12 AM – March 13, 2006, 10:24 AM

  Authors

  • Alexei A. Stuchebrukhov

    • UC Davis

  View abstract →

• Ab Initio QM/MM Study of the Ester-hydrolysis Reaction Mechanism in Haloalkane Dehalogenase

  ORAL

  March 13, 2006, 10:24 AM – March 13, 2006, 10:36 AM

  Authors

  • Yiming Zhang

  • Yu Zhou

  • Saroj Nayak

    • Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, Troy New York
    • Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, Troy, New York

  • Angel Garcia

    • Department of Physics and Astronomy
    • Department of Physics and Astronomy, Rensselaer Polytechnic Institute

  View abstract →

• Combining biophysical and bioinformatical approaches for predicting residue's contacts.

  ORAL

  March 13, 2006, 10:36 AM – March 13, 2006, 10:48 AM

  Authors

  • Emil Alexov

    • Dept. of Physics \& Astronomy, Clemson University, Clemson, South Carolina

  • Amber Allardice

  • Petras Kundrotas

    • Clemson University

  View abstract →