Journal of Computational Chemistry

Copyright © 2012 Wiley Periodicals, Inc., A Wiley Company

Cover image for Journal of Computational Chemistry

30 April 2009

Volume 30, Issue 6

Pages 841–1005

    1. N2O in small para-hydrogen clusters: Structures and energetics (pages 841–846)

      Hua Zhu and Daiqian Xie

      Article first published online: 22 JAN 2009 | DOI: 10.1002/jcc.21207

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    2. Theoretical study on the gas-phase reaction mechanism between nickel monoxide and methane for syngas production (pages 847–863)

      Hua-Qing Yang, Song Qin, Song Qin and Chang-Wei Hu

      Article first published online: 22 JAN 2009 | DOI: 10.1002/jcc.21205

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    3. Accelerating molecular dynamic simulation on graphics processing units (pages 864–872)

      Mark S. Friedrichs, Peter Eastman, Vishal Vaidyanathan, Mike Houston, Scott Legrand, Adam L. Beberg, Daniel L. Ensign, Christopher M. Bruns and Vijay S. Pande

      Article first published online: 3 FEB 2009 | DOI: 10.1002/jcc.21209

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    4. Mesoscopic model for mechanical characterization of biological protein materials (pages 873–880)

      Gwonchan Yoon, Hyeong-Jin Park, Sungsoo Na and Kilho Eom

      Article first published online: 8 SEP 2008 | DOI: 10.1002/jcc.21107

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    5. Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes (pages 881–883)

      Jason Martin, Jon Baker and Peter Pulay

      Article first published online: 8 SEP 2008 | DOI: 10.1002/jcc.21106

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    6. Performance of density functional models to reproduce observed 13Cα chemical shifts of proteins in solution (pages 884–892)

      Jorge A. Vila, Héctor A. Baldoni and Harold A. Scheraga

      Article first published online: 8 SEP 2008 | DOI: 10.1002/jcc.21105

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    7. A multipole-based water potential with implicit polarization for biomolecular simulations (pages 893–899)

      T. R. Walsh and T. Liang

      Article first published online: 10 SEP 2008 | DOI: 10.1002/jcc.21111

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    8. A novel method for protein-ligand binding affinity prediction and the related descriptors exploration (pages 900–909)

      Shuyan Li, Lili Xi, Chengqi Wang, Jiazhong Li, Beilei Lei, Huanxiang Liu and Xiaojun Yao

      Article first published online: 10 SEP 2008 | DOI: 10.1002/jcc.21078

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    9. Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field (pages 910–921)

      Amanda M. Salisburg, Ashley L. Deline, Katrina W. Lexa, George C. Shields and Karl N. Kirschner

      Article first published online: 10 SEP 2008 | DOI: 10.1002/jcc.21099

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    10. A group center overlap based approach for “3D QSAR” studies on TIBO derivatives (pages 922–933)

      Nitin S. Sapre, Swagata Gupta, Nilanjana Pancholi and Neelima Sapre

      Article first published online: 10 SEP 2008 | DOI: 10.1002/jcc.21114

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    11. Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases (pages 934–939)

      Vincenzo Barone, Maurizio Casarin, Daniel Forrer, Michele Pavone, Mauro Sambi and Andrea Vittadini

      Article first published online: 10 SEP 2008 | DOI: 10.1002/jcc.21112

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    12. 2D depiction of nonbonding interactions for protein complexes (pages 940–951)

      Peng Zhou, Feifei Tian and Zhicai Shang

      Article first published online: 22 OCT 2008 | DOI: 10.1002/jcc.21109

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    13. Automated exploration of stable isomers of H+(H2O)n (n = 5–7) via ab initio calculations: An application of the anharmonic downward distortion following algorithm (pages 952–961)

      Yi Luo, Satoshi Maeda and Koichi Ohno

      Article first published online: 22 OCT 2008 | DOI: 10.1002/jcc.21117

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    14. Conformational transitions of cyclic D,L-peptides (pages 962–973)

      Hajime Okamoto, Tetsuo Yamada, Shuichiro Kihara, Kazumasa Takechi, Hiroyuki Takagi and Kyozaburo Takeda

      Article first published online: 24 SEP 2008 | DOI: 10.1002/jcc.21110

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    15. Truncation of small matrix elements based on the Euclidean norm for blocked data structures (pages 974–977)

      Emanuel H. Rubensson, Elias Rudberg and Paweł Sałek

      Article first published online: 24 SEP 2008 | DOI: 10.1002/jcc.21120

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    16. A theoretical study on fullerene-dizincocene hybrids (pages 978–982)

      Guohua Gao, Xiang Xu and Hong Seok Kang

      Article first published online: 7 OCT 2008 | DOI: 10.1002/jcc.21121

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    17. Molecular dynamics with restrictions derived from optical spectra (pages 983–991)

      Jakub Kaminský, Jiří ŠEbek and Petr Bouř

      Article first published online: 24 SEP 2008 | DOI: 10.1002/jcc.21123

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    18. Energetic analyses of chair and boat conformations of maleimide substituted cyclohexane derivatives (pages 992–998)

      Sarah Remmert and Carol Parish

      Article first published online: 29 SEP 2008 | DOI: 10.1002/jcc.21125

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  2. Software News and Updates

    1. Top of page
    2. Software News and Updates
    1. SHARPEN—Systematic Hierarchical Algorithms for Rotamers and Proteins on an Extended Network (pages 999–1005)

      Ilya V. Loksha, James R. Maiolo III, Cheng W. Hong, Albert Ng and Christopher D. Snow

      Article first published online: 23 JAN 2009 | DOI: 10.1002/jcc.21204

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