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Research Article

Molecular Dynamics Simulations Suggest that Electrostatic Funnel Directs Binding of Tamiflu to Influenza N1 Neuraminidases

  • Ly Le ,

    Affiliations: Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America, Department of Chemistry, University of Utah, Salt Lake City, Utah, United States of America, School of Biotechnology, Ho Chi Minh International University and Saigon Institute for Computational Science and Technology, Ho Chi Minh City, Vietnam

    These authors contributed equally to this work.

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  • Eric H. Lee ,

    Affiliations: Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America, Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America, College of Medicine, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America

    These authors contributed equally to this work.

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  • David J. Hardy,

    Affiliation: Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America

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  • Thanh N. Truong,

    Affiliation: Department of Chemistry, University of Utah, Salt Lake City, Utah, United States of America

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  • Klaus Schulten mail

    kschulte@ks.uiuc.edu

    Affiliations: Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America, Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America, Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America

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  • Published: September 23, 2010
  • DOI: 10.1371/journal.pcbi.1000939

About the Authors

Ly Le, Eric H. Lee, David J. Hardy, Klaus Schulten
Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America
Ly Le, Thanh N. Truong
Department of Chemistry, University of Utah, Salt Lake City, Utah, United States of America
Ly Le
School of Biotechnology, Ho Chi Minh International University and Saigon Institute for Computational Science and Technology, Ho Chi Minh City, Vietnam
Eric H. Lee, Klaus Schulten
Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America
Eric H. Lee
College of Medicine, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America
Klaus Schulten
Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America

Corresponding Author

Email: kschulte@ks.uiuc.edu

Competing Interests

The authors have declared that no competing interests exist.

Author Contributions

Conceived and designed the experiments: LL EHL TNT KS. Performed the experiments: LL EHL. Analyzed the data: LL EHL KS. Contributed reagents/materials/analysis tools: LL EHL DJH KS. Wrote the paper: LL EHL KS.