Journal of Computational Chemistry

Cover image for Vol. 31 Issue 15

30 November 2010

Volume 31, Issue 15

Pages 2677–2826

    1. Connectivity and binding-site recognition: Applications relevant to drug design (pages 2677–2688)

      Christopher J. R. Illingworth, Paul D. Scott, Kevin E. B. Parkes, Christopher R. Snell, Matthew P. Campbell and Christopher A. Reynolds

      Version of Record online: 19 MAY 2010 | DOI: 10.1002/jcc.21561

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    2. Closed loop folding units from structural alignments: Experimental foldons revisited (pages 2689–2701)

      Sree V. Chintapalli, Boon K. Yew, Christopher J. R. Illingworth, Graham J. G. Upton, Philip J. Reeves, Kevin E. B. Parkes, Christopher R. Snell and Christopher A. Reynolds

      Version of Record online: 19 MAY 2010 | DOI: 10.1002/jcc.21562

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    3. Atomic forces for geometry-dependent point multipole and Gaussian multipole models (pages 2702–2713)

      Dennis M. Elking, Lalith Perera, Robert Duke, Thomas Darden and Lee G. Pedersen

      Version of Record online: 17 MAY 2010 | DOI: 10.1002/jcc.21563

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    4. SDOVS: A solvent dipole ordering-based method for virtual screening (pages 2714–2722)

      Katsumi Murata, Naoya Nagata, Isao Nakanishi and Kazuo Kitaura

      Version of Record online: 21 MAY 2010 | DOI: 10.1002/jcc.21565

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    5. New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexes (pages 2723–2734)

      Pedro A. Valiente, Alejandro Gil L., Paulo R. Batista, Ernesto R. Caffarena, Tirso Pons and Pedro G Pascutti

      Version of Record online: 26 MAY 2010 | DOI: 10.1002/jcc.21566

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    6. Mechanism of the decrease in catalytic activity of human cytochrome P450 2C9 polymorphic variants investigated by computational analysis (pages 2746–2758)

      Eri Sano, Weihua Li, Hitomi Yuki, Xinli Liu, Tomomi Furihata, Kaoru Kobayashi, Kan Chiba, Saburo Neya and Tyuji Hoshino

      Version of Record online: 21 MAY 2010 | DOI: 10.1002/jcc.21568

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    7. N-Ace: Using solvent accessibility and physicochemical properties to identify protein N-acetylation sites (pages 2759–2771)

      Tzong-Yi Lee, Justin Bo-Kai Hsu, Feng-Mao Lin, Wen-Chi Chang, Po-Chiang Hsu and Hsien-Da Huang

      Version of Record online: 21 MAY 2010 | DOI: 10.1002/jcc.21569

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    8. Structure-based quantitative structure-activity relationship studies of checkpoint kinase 1 inhibitors (pages 2783–2793)

      Juan Du, Lili Xi, Beilei Lei, Jing Lu, Jiazhong Li, Huanxiang Liu and Xiaojun Yao

      Version of Record online: 21 MAY 2010 | DOI: 10.1002/jcc.21571

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    9. Theoretical studies on the reactions CH3SCH3 with OH, CF3, and CH3 radicals (pages 2794–2803)

      Hui Zhang, Gui-Ling Zhang, Jing-Yao Liu, Miao Sun, Bo Liu and Ze-Sheng Li

      Version of Record online: 27 MAY 2010 | DOI: 10.1002/jcc.21572

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    10. First principles studies on the interaction of O2 with X@Al12 (X = Al, P+, C, Si) clusters (pages 2804–2809)

      QI Liang Lu, Li Li Chen, Jian Guo Wan and Guang Hou Wang

      Version of Record online: 26 MAY 2010 | DOI: 10.1002/jcc.21573

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    11. Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching (pages 2810–2826)

      Volker Hähnke, Matthias Rupp, Mireille Krier, Friedrich Rippmann and Gisbert Schneider

      Version of Record online: 1 JUN 2010 | DOI: 10.1002/jcc.21574

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