Journal of Computational Chemistry

Cover image for Vol. 32 Issue 9

15 July 2011

Volume 32, Issue 9

Pages 1775–2054

  1. Original Articles

    1. Top of page
    2. Original Articles
    3. Software News and Updates
    1. Calculation of binding free energies of inhibitors to plasmepsin II (pages 1801–1812)

      Denise Steiner, Chris Oostenbrink, François Diederich, Martina Zürcher and Wilfred F. van Gunsteren

      Article first published online: 12 APR 2011 | DOI: 10.1002/jcc.21761

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    2. Accurate quantum-chemical description of gold complexes with pyridine and its derivatives (pages 1839–1845)

      Doreen Mollenhauer, Johannes Flob, Hans-Ulrich Reissig, Elena Voloshina and Beate Paulus

      Article first published online: 5 APR 2011 | DOI: 10.1002/jcc.21765

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    3. Determining equilibrium constants for dimerization reactions from molecular dynamics simulations (pages 1919–1928)

      Djurre H. De Jong, Lars V. Schäfer, Alex H. De Vries, Siewert J. Marrink, Herman J. C. Berendsen and Helmut Grubmüller

      Article first published online: 5 APR 2011 | DOI: 10.1002/jcc.21776

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    4. The effect of iron and copper impurities on the wettability of sphalerite (110) surface (pages 2022–2030)

      Darren J. Simpson, Thomas Bredow, Anand P. Chandra, Giuseppe P. Cavallaro and Andrea R. Gerson

      Article first published online: 4 APR 2011 | DOI: 10.1002/jcc.21799

      Thumbnail image of graphical abstract
  2. Software News and Updates

    1. Top of page
    2. Original Articles
    3. Software News and Updates
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