Full Paper

Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane-water partition coefficients

  1. Sven Jakobtorweihen1,*,
  2. Thomas Ingram2,
  3. Irina Smirnova2

Article first published online: 28 FEB 2013

DOI: 10.1002/jcc.23262

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Volume 34, Issue 15, pages 1332–1340, 5 June 2013

Additional Information

How to Cite

Jakobtorweihen, S., Ingram, T. and Smirnova, I. (2013), Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane-water partition coefficients. J. Comput. Chem., 34: 1332–1340. doi: 10.1002/jcc.23262

Author Information

  1. 1

    Institute of Chemical Reaction Engineering, Hamburg University of Technology, Eissendorfer Str. 38, 21073 Hamburg, Germany

  2. 2

    Institute of Thermal Separation Processes, Hamburg University of Technology, Eissendorfer Str. 38, 21073 Hamburg, Germany

*Institute of Chemical Reaction Engineering, Hamburg University of Technology, Eissendorfer Str. 38, 21073 Hamburg, Germany

Publication History

  1. Issue published online: 25 APR 2013
  2. Article first published online: 28 FEB 2013
  3. Manuscript Accepted: 3 FEB 2013
  4. Manuscript Revised: 1 FEB 2013
  5. Manuscript Received: 29 NOV 2012

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