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

      Version of Record online: 12 APR 2011 | DOI: 10.1002/jcc.21761

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    2. Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional (pages 1824–1838)

      Igor Ying Zhang, Jianming Wu, Yi Luo and Xin Xu

      Version of Record online: 31 MAR 2011 | DOI: 10.1002/jcc.21764

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    3. 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

      Version of Record online: 5 APR 2011 | DOI: 10.1002/jcc.21765

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    4. 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

      Version of Record online: 5 APR 2011 | DOI: 10.1002/jcc.21776

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    5. Impact of 2′-hydroxyl sampling on the conformational properties of RNA: Update of the CHARMM all-atom additive force field for RNA (pages 1929–1943)

      Elizabeth J. Denning, U. Deva Priyakumar, Lennart Nilsson and Alexander D. Mackerell Jr.

      Version of Record online: 5 APR 2011 | DOI: 10.1002/jcc.21777

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    6. Design and parameterization of a stochastic cellular automaton describing a chemical reaction (pages 1952–1961)

      Pieter Van der Weeën, Jan M. Baetens and Bernard De Baets

      Version of Record online: 31 MAR 2011 | DOI: 10.1002/jcc.21779

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    7. Multigrid solver for the reference interaction site model of molecular liquids theory (pages 1982–1992)

      Volodymyr P. Sergiievskyi, Wolfgang Hackbusch and Maxim V. Fedorov

      Version of Record online: 31 MAR 2011 | DOI: 10.1002/jcc.21783

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    8. 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

      Version of Record online: 4 APR 2011 | DOI: 10.1002/jcc.21799

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  2. Software News and Updates

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