Free energy calculations for theophylline binding to an RNA aptamer: Comparison of MM-PBSA and thermodynamic integration methods

  1. Hiroaki Gouda1,†,
  2. Irwin D. Kuntz1,
  3. David A. Case2,*,
  4. Peter A. Kollman1,‡

Article first published online: 25 NOV 2002

DOI: 10.1002/bip.10270

Issue

Biopolymers

Biopolymers

Volume 68, Issue 1, pages 16–34, January 2003

Additional Information

How to Cite

Gouda, H., Kuntz, I. D., Case, D. A. and Kollman, P. A. (2003), Free energy calculations for theophylline binding to an RNA aptamer: Comparison of MM-PBSA and thermodynamic integration methods. Biopolymers, 68: 16–34. doi: 10.1002/bip.10270

Author Information

  1. 1

    Department of Pharmaceutical Chemistry, University of California, San Francisco, CA 94143

  2. 2

    Department of Molecular Biology, The Scripps Research Institute, La Jolla, CA 92037

  1. †

    School of Pharmaceutical Sciences, Kitasato University, 5-9-1, Shirokane, Minato-ku, Tokyo, 108-8641, Japan

  1. ‡

    Deceased

*Department of Molecular Biology, The Scripps Research Institute, La Jolla, CA 92037

Publication History

  1. Issue published online: 25 NOV 2002
  2. Article first published online: 25 NOV 2002
  3. Manuscript Accepted: 1 AUG 2002
  4. Manuscript Received: 11 JUL 2002

Funded by

  • NIH. Grant Numbers: GM29072, RR12255

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