Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

September 2011

Volume 32, Issue 12

Pages 2515–2744

  1. Original Articles

    1. Top of page
    2. Original Articles
    3. Rapid Communications
    4. Software News and Updates
    1. PROCOS: Computational analysis of protein–protein complexes (pages 2575–2586)

      Florian Fink, Jochen Hochrein, Vincent Wolowski, Rainer Merkl and Wolfram Gronwald

      Article first published online: 31 MAY 2011 | DOI: 10.1002/jcc.21837

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    2. Water order profiles on phospholipid/cholesterol membrane bilayer surfaces (pages 2613–2618)

      David Robinson, Nicholas A. Besley, Paul O'shea and Jonathan D. Hirst

      Article first published online: 1 JUN 2011 | DOI: 10.1002/jcc.21840

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    3. A chirality-based metrics for free-energy calculations in biomolecular systems (pages 2627–2637)

      Adriana Pietropaolo, Davide Branduardi, Massimiliano Bonomi and Michele Parrinello

      Article first published online: 8 JUN 2011 | DOI: 10.1002/jcc.21842

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    4. Indexing molecules with chemical graph identifiers (pages 2638–2646)

      Elisabet Gregori-Puigjané, Rut Garriga-Sust and Jordi Mestres

      Article first published online: 6 JUN 2011 | DOI: 10.1002/jcc.21843

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    5. Derivatives of molecular surface area and volume: Simple and exact analytical formulas (pages 2647–2653)

      Konstantin V. Klenin, Frank Tristram, Timo Strunk and Wolfgang Wenzel

      Article first published online: 8 JUN 2011 | DOI: 10.1002/jcc.21844

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    6. Theoretical modulation of the color of light emitted by firefly oxyluciferin (pages 2654–2663)

      Luís Pinto Da Silva and Joaquim C. G. Esteves Da Silva

      Article first published online: 2 JUN 2011 | DOI: 10.1002/jcc.21845

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    7. Stepwise disproportionation in polyelectrolyte complexes (pages 2697–2707)

      R. S. Dias, P. Linse and A. A. C. C. Pais

      Article first published online: 10 JUN 2011 | DOI: 10.1002/jcc.21851

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    8. Theoretical study on the unimolecular decomposition of thiophenol (pages 2708–2715)

      Ala'a H. Al-Muhtaseb, Mohammednoor Altarawneh, Mansour H. Almatarneh, Raymond A. Poirier and Niveen W. Assaf

      Article first published online: 6 JUN 2011 | DOI: 10.1002/jcc.21852

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  2. Rapid Communications

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

    1. Top of page
    2. Original Articles
    3. Rapid Communications
    4. Software News and Updates
    1. You have free access to this content
      Brownian dynamics simulations on CPU and GPU with BD_BOX (pages 2734–2744)

      Maciej Długosz, Paweł Zieliński and Joanna Trylska

      Article first published online: 2 JUN 2011 | DOI: 10.1002/jcc.21847

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