Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

September 2007

Volume 28, Issue 12

Pages 1929–2084

    1. Protein structure prediction aided by geometrical and probabilistic constraints (pages 1943–1952)

      Gaurav Porwal, Swapnil Jain, S. Dhilly Babu, Deepak Singh, Hemant Nanavati and Santosh Noronha

      Version of Record online: 20 APR 2007 | DOI: 10.1002/jcc.20736

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    2. Correlated ab initio quantum chemical calculations of di- and trisaccharide conformations (pages 1965–1973)

      Ian R. Gould, Hoda Abdel-Aal Bettley and Richard A. Bryce

      Version of Record online: 12 APR 2007 | DOI: 10.1002/jcc.20738

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    3. Computational chemistry comparison of stable/nonstable protein mutants classification models based on 3D and topological indices (pages 1990–1995)

      Humberto González-Díaz, Yunierkis Pérez-castillo, Gianni Podda and Eugenio Uriarte

      Version of Record online: 20 APR 2007 | DOI: 10.1002/jcc.20700

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    4. NLOPredict: Visualization and data analysis software for nonlinear optics (pages 1996–2002)

      Andrew J. Moad, Charles W. Moad, John M. Perry, Ronald D. Wampler, G. Scott Goeken, Nathan J. Begue, Tian Shen, Randy Heiland and Garth J. Simpson

      Version of Record online: 20 APR 2007 | DOI: 10.1002/jcc.20706

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    5. Electron affinities of heavier phosphoryl and thiophosphoryl halides APX3 (A = O, S and X = Br, I) (pages 2027–2033)

      T. Zeng, Z. Jamshidi, H. Mori, E. Miyoshi and M. Klobukowski

      Version of Record online: 23 APR 2007 | DOI: 10.1002/jcc.20726

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    6. New parallel algorithm for MP2 energy gradient calculations (pages 2034–2042)

      Kazuya Ishimura, Peter Pulay and Shigeru Nagase

      Version of Record online: 20 APR 2007 | DOI: 10.1002/jcc.20731

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    7. Peptide reagent design based on physical and chemical properties of amino acid residues (pages 2043–2050)

      Qi-Shi Du, Ri-Bo Huang, Yu-Tuo Wei, Cheng-Hua Wang and Kuo-Chen Chou

      Version of Record online: 20 APR 2007 | DOI: 10.1002/jcc.20732

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      Speeding up parallel GROMACS on high-latency networks (pages 2075–2084)

      Carsten Kutzner, David Van Der Spoel, Martin Fechner, Erik Lindahl, Udo W. Schmitt, Bert L. De Groot and Helmut Grubmüller

      Version of Record online: 2 APR 2007 | DOI: 10.1002/jcc.20703

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