Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

March 2010

Volume 31, Issue 4

Pages 665–896

    1. Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason? (pages 665–670)

      Sebastian Schlund, Eline M. Basílio Janke, Klaus Weisz and Bernd Engels

      Version of Record online: 25 JUN 2009 | DOI: 10.1002/jcc.21354

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    2. 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.

      Version of Record online: 2 JUL 2009 | DOI: 10.1002/jcc.21367

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    3. Covalent hydration energies for purine analogs by quantum chemical methods (pages 721–725)

      Selina C. Wang, Peter A. Beal and Dean J. Tantillo

      Version of Record online: 30 JUN 2009 | DOI: 10.1002/jcc.21364

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    4. A fast method for large-scale De Novo peptide and miniprotein structure prediction (pages 726–738)

      Julien Maupetit, Philippe Derreumaux and Pierre Tufféry

      Version of Record online: 30 JUN 2009 | DOI: 10.1002/jcc.21365

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    5. 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

      Version of Record online: 30 JUN 2009 | DOI: 10.1002/jcc.21347

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    6. Stability of the hydration layer of tropocollagen: A QM study (pages 764–777)

      Villő K. Pálfi and András Perczel

      Version of Record online: 30 JUN 2009 | DOI: 10.1002/jcc.21361

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    7. 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

      Version of Record online: 30 JUN 2009 | DOI: 10.1002/jcc.21363

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    8. Ligand shape emerges in solvent dipole ordering region at ligand binding site of protein (pages 791–796)

      Katsumi Murata, Naoya Nagata, Isao Nakanishi and Kazuo Kitaura

      Version of Record online: 30 JUN 2009 | DOI: 10.1002/jcc.21362

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    9. Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSA (pages 797–810)

      Giulio Rastelli, Alberto Del Rio, Gianluca Degliesposti and Miriam Sgobba

      Version of Record online: 30 JUN 2009 | DOI: 10.1002/jcc.21372

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    10. 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

      Version of Record online: 13 JUL 2009 | DOI: 10.1002/jcc.21369

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    11. How to obtain statistically converged MM/GBSA results (pages 837–846)

      Samuel Genheden and Ulf Ryde

      Version of Record online: 13 JUL 2009 | DOI: 10.1002/jcc.21366

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    12. 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

      Version of Record online: 14 JUL 2009 | DOI: 10.1002/jcc.21370

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    13. 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

      Version of Record 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

      Version of Record online: 15 JAN 2010 | DOI: 10.1002/jcc.21505

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