Journal of Computational Chemistry

Cover image for Vol. 32 Issue 10

30 July 2011

Volume 32, Issue 10

Pages 2055–2338

  1. Original Articles

    1. Top of page
    2. Original Articles
    3. Rapid Communications
    4. Software News and Updates
    1. π–π interaction of quinacridone derivatives (pages 2055–2063)

      Zhaowei Huang, Hui Sun, Houyu Zhang, Yue Wang and Fei Li

      Version of Record online: 3 MAY 2011 | DOI: 10.1002/jcc.21782

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    2. Electron localization and delocalization indices for solids (pages 2064–2076)

      Alexey I. Baranov and Miroslav Kohout

      Version of Record online: 29 APR 2011 | DOI: 10.1002/jcc.21784

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    3. Variational transition-state theory study of the rate constant of the DMS·OH scavenging reaction by O2 (pages 2104–2118)

      Juan M. RamíRez-Anguita, àngels González-Lafont and José M. Lluch

      Version of Record online: 3 MAY 2011 | DOI: 10.1002/jcc.21793

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    4. Parameterization of Org27569: An allosteric modulator of the cannabinoid CB1 G protein-coupled receptor (pages 2119–2126)

      Hadley A. Iliff, Diane L. Lynch, Evangelia Kotsikorou and Patricia H. Reggio

      Version of Record online: 27 APR 2011 | DOI: 10.1002/jcc.21794

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    5. Dipole preserving and polarization consistent charges (pages 2127–2139)

      Peng Zhang, Peng Bao and Jiali Gao

      Version of Record online: 3 MAY 2011 | DOI: 10.1002/jcc.21795

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    6. Fast docking using the CHARMM force field with EADock DSS (pages 2149–2159)

      Aurélien Grosdidier, Vincent Zoete and Olivier Michielin

      Version of Record online: 3 MAY 2011 | DOI: 10.1002/jcc.21797

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    7. Molecular dynamics simulations and free energy calculations on the enzyme 4-hydroxyphenylpyruvate dioxygenase (pages 2160–2169)

      Stephanie B. A. De Beer, Alice GlÄttli, Johannes Hutzler, Nico P. E. Vermeulen and Chris Oostenbrink

      Version of Record online: 11 APR 2011 | DOI: 10.1002/jcc.21798

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    8. Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice (pages 2177–2185)

      Frédéric Labat, Claude Pouchan, Carlo Adamo and Gustavo E. Scuseria

      Version of Record online: 3 MAY 2011 | DOI: 10.1002/jcc.21801

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    9. Toward robust computational electrochemical predicting the environmental fate of organic pollutants (pages 2195–2203)

      Liudmila Sviatenko, Olexandr Isayev, Leonid Gorb, Frances Hill and Jerzy Leszczynski

      Version of Record online: 3 MAY 2011 | DOI: 10.1002/jcc.21803

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    10. Ensemble QSAR: A QSAR method based on conformational ensembles and metric descriptors (pages 2204–2218)

      Raghuvir R. S. Pissurlenkar, Vijay M. Khedkar, Radhakrishnan P. Iyer and Evans C. Coutinho

      Version of Record online: 21 APR 2011 | DOI: 10.1002/jcc.21804

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    11. Efficiency of tabu-search-based conformational search algorithms (pages 2245–2253)

      Christoph Grebner, Johannes Becker, Svetlana Stepanenko and Bernd Engels

      Version of Record online: 3 MAY 2011 | DOI: 10.1002/jcc.21807

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    12. Acceleration of a QM/MM-QMC simulation using GPU (pages 2264–2272)

      Yutaka Uejima, Tomoharu Terashima and Ryo Maezono

      Version of Record online: 3 MAY 2011 | DOI: 10.1002/jcc.21809

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  2. Rapid Communications

    1. Top of page
    2. Original Articles
    3. Rapid Communications
    4. Software News and Updates
    1. Acceleration of the GAMESS-UK electronic structure package on graphical processing units (pages 2313–2318)

      Karl A. Wilkinson, Paul Sherwood, Martyn F. Guest and Kevin J. Naidoo

      Version of Record online: 3 MAY 2011 | DOI: 10.1002/jcc.21815

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  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
      MDAnalysis: A toolkit for the analysis of molecular dynamics simulations (pages 2319–2327)

      Naveen Michaud-Agrawal, Elizabeth J. Denning, Thomas B. Woolf and Oliver Beckstein

      Version of Record online: 15 APR 2011 | DOI: 10.1002/jcc.21787

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    2. You have free access to this content
      PyADF — A scripting framework for multiscale quantum chemistry (pages 2328–2338)

      Christoph R. Jacob, S. Maya Beyhan, Rosa E. Bulo, André Severo Pereira Gomes, Andreas W. Götz, Karin Kiewisch, Jetze Sikkema and Lucas Visscher

      Version of Record online: 3 MAY 2011 | DOI: 10.1002/jcc.21810

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