Journal of Computational Chemistry

Cover image for Vol. 33 Issue 12

5 May 2012

Volume 33, Issue 12

Pages 1165–1223

  1. Original Articles

    1. Top of page
    2. Original Articles
    3. Software News and Updates
    1. A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections (pages 1179–1189)

      Paulius Mikulskis, Samuel Genheden, Karin Wichmann and Ulf Ryde

      Version of Record online: 7 MAR 2012 | DOI: 10.1002/jcc.22949

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    2. Simulated infrared spectra of triflic acid during proton dissociation (pages 1190–1196)

      Patrick Laflamme, Alexandre Beaudoin, Thomas Chapaton, Claude Spino and Armand Soldera

      Version of Record online: 4 MAR 2012 | DOI: 10.1002/jcc.22950

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  2. Software News and Updates

    1. Top of page
    2. Original Articles
    3. Software News and Updates
    1. You have free access to this content
      Enabling grand-canonical Monte Carlo: Extending the flexibility of GROMACS through the GromPy python interface module (pages 1207–1214)

      René Pool, Jaap Heringa, Martin Hoefling, Roland Schulz, Jeremy C. Smith and K. Anton Feenstra

      Version of Record online: 28 FEB 2012 | DOI: 10.1002/jcc.22947

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    2. You have free access to this content
      Flexible protein-ligand docking using the Fleksy protocol (pages 1215–1217)

      Markus Wagener, Jacob de Vlieg and Sander B. Nabuurs

      Version of Record online: 28 FEB 2012 | DOI: 10.1002/jcc.22948

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    3. You have free access to this content
      Coral: QSAR models for acute toxicity in fathead minnow (Pimephales promelas) (pages 1218–1223)

      A. P. Toropova, A. A. Toropov, A. Lombardo, A. Roncaglioni, E. Benfenati and G. Gini

      Version of Record online: 27 FEB 2012 | DOI: 10.1002/jcc.22953

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