Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

15 January 2008

Volume 29, Issue 1

Pages 1–155

    1. Comment on “Aromatic-Backbone Interactions in Model α-Helical Peptides” [Palermo et al., J Comput Chem 2007, 28, 1208] (pages 1–3)

      Tanja Van Mourik

      Article first published online: 13 NOV 2007 | DOI: 10.1002/jcc.20869

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    2. Reply to “Comment on Aromatic-Backbone Interactions in Model α-Helical Peptides” (pages 4–7)

      József Csontos, Nicholas Y. Palermo, Richard F. Murphy and Sándor Lovas

      Article first published online: 13 NOV 2007 | DOI: 10.1002/jcc.20868

    3. Manager–worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks (pages 8–16)

      Michael T. Feldmann, Julian C. Cummings, David R. Kent IV, Richard P. Muller and William A. Goddard III

      Article first published online: 5 OCT 2007 | DOI: 10.1002/jcc.20836

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    4. Molecular mechanics parameters for the FapydG DNA lesion (pages 17–23)

      Kun Song, Viktor Hornak, Carlos De Los Santos, Arthur P. Grollman and Carlos Simmerling

      Article first published online: 5 JUN 2007 | DOI: 10.1002/jcc.20625

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    5. Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields (pages 24–37)

      Lula Rosso and Ian R. Gould

      Article first published online: 1 OCT 2007 | DOI: 10.1002/jcc.20675

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    6. Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure (pages 38–49)

      Katrin Spiegel, Alessandra Magistrato, Patrick Maurer, Paolo Ruggerone, Ursula Rothlisberger, Paolo Carloni, Jan Reedijk and Michael L. Klein

      Article first published online: 17 AUG 2007 | DOI: 10.1002/jcc.20739

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    7. On the structure of the inverse kinematics map of a fragment of protein backbone (pages 50–68)

      R. J. Milgram, Guanfeng Liu and J. C. Latombe

      Article first published online: 24 MAY 2007 | DOI: 10.1002/jcc.20755

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    8. Ab initio calculations on π-stacked thiophene dimer, trimer, and tetramer: Structure, interaction energy, cooperative effects, and intermolecular electronic parameters (pages 69–78)

      Francisco Rodríguez-Ropero, Jordi Casanovas and Carlos Alemán

      Article first published online: 25 JUN 2007 | DOI: 10.1002/jcc.20763

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    9. Stochastic simulation of physicochemical processes performance over supported metal nanoparticles (pages 79–86)

      Evgenii V. Kovalyov, Vladimir I. Elokhin and Aleksandr V. Myshlyavtsev

      Article first published online: 21 MAY 2007 | DOI: 10.1002/jcc.20766

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    10. Highly accurate biomolecular electrostatics in continuum dielectric environments (pages 87–97)

      Y. C. Zhou, Michael Feig and G. W. Wei

      Article first published online: 16 MAY 2007 | DOI: 10.1002/jcc.20769

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    11. Reaction of hypochlorous acid with imidazole: Formation of 2-chloro- and 2-oxoimidazoles (pages 98–107)

      N. R. Jena, P. S. Kushwaha and P. C. Mishra

      Article first published online: 16 MAY 2007 | DOI: 10.1002/jcc.20768

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    12. Shapelets: Possibilities and limitations of shape-based virtual screening (pages 108–114)

      Ewgenij Proschak, Matthias Rupp, Swetlana Derksen and Gisbert Schneider

      Article first published online: 21 MAY 2007 | DOI: 10.1002/jcc.20770

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    13. The Jahn-Teller effect of the Cr2+ ion in aqueous solution: Ab initio QM/MM molecular dynamics simulations (pages 115–121)

      Chinapong Kritayakornupong

      Article first published online: 5 JUN 2007 | DOI: 10.1002/jcc.20771

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    14. New all-atom force field for molecular dynamics simulation of an AlPO4-34 molecular sieve (pages 122–129)

      Matej Praprotnik, Stanko Hočevar, Milan Hodošček, Matej Penca and Dušanka Janežič

      Article first published online: 1 JUN 2007 | DOI: 10.1002/jcc.20774

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    15. Electric field convergence versus atomic basis sets in all-siliceous zeolites (pages 130–138)

      A. V. Larin, D. N. Trubnikov and D. P. Vercauteren

      Article first published online: 5 JUN 2007 | DOI: 10.1002/jcc.20775

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    16. Improving the efficiency of the NEB reaction path finding algorithm (pages 139–143)

      Ignacio Fdez. Galván and Martin J. Field

      Article first published online: 1 JUN 2007 | DOI: 10.1002/jcc.20780

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  2. Erratum

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    2. Erratum
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      Complete maps of molecular-loop conformational spaces (pages 144–155)

      Josep M. Porta, Lluís Ros, Federico Thomas, Francesc Corcho, Josep Cantó and Juan Jesús Pérez

      Article first published online: 18 OCT 2007 | DOI: 10.1002/jcc.20863

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