Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

March 2010

Volume 31, Issue 4

Pages 665–896

    1. CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields (pages 671–690)

      K. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov and A. D. Mackerell Jr.

      Article first published online: 2 JUL 2009 | DOI: 10.1002/jcc.21367

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    2. Identification of small molecule aggregators from large compound libraries by support vector machines (pages 752–763)

      Hanbing Rao, Zerong Li, Xiangyuan Li, Xiaohua Ma, Choongyong Ung, Hu Li, Xianghui Liu and Yuzong Chen

      Article first published online: 30 JUN 2009 | DOI: 10.1002/jcc.21347

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    3. Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation (pages 778–790)

      Hui Li, Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen and Mark S. Gordon

      Article first published online: 30 JUN 2009 | DOI: 10.1002/jcc.21363

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    4. Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions (pages 811–824)

      Jean-François Truchon, Anthony Nicholl's, J. Andrew Grant, Radu I. Iftimie, Benoît Roux and Christopher I. Bayly

      Article first published online: 13 JUL 2009 | DOI: 10.1002/jcc.21369

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    5. On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials (pages 855–862)

      Yves Noel, Philippe D'arco, Raffaella Demichelis, Claudio M. Zicovich-Wilson and Roberto Dovesi

      Article first published online: 14 JUL 2009 | DOI: 10.1002/jcc.21370

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    6. Designing novel antitrypanosomal agents from a mixed graph-theoretical substructural approach (pages 882–894)

      Alejandro Speck Planche, Marcus Tulius Scotti, Vicente de Paulo Emerenciano, América García López, Enrique Molina Pérez and Eugenio Uriarte

      Article first published online: 17 JUL 2009 | DOI: 10.1002/jcc.21374

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  1. Book Review

    1. Top of page
    2. Book Review
    1. Book review (pages 895–896)

      Michael Springborg

      Article first published online: 15 JAN 2010 | DOI: 10.1002/jcc.21505