Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

5 April 2012

Volume 33, Issue 9

Pages 917–1013

  1. Full Papers

    1. Top of page
    2. Full Papers
    1. Multiscale simulation of small peptides: Consistent conformational sampling in atomistic and coarse-grained models (pages 937–949)

      Olga Bezkorovaynaya, Alexander Lukyanov, Kurt Kremer and Christine Peter

      Version of Record online: 1 FEB 2012 | DOI: 10.1002/jcc.22915

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    2. Core–shell potential-derived point charges (pages 950–957)

      Jeffrey S. Tan, Stephan X. M. Boerrigter, Raymond P. Scaringe and Kenneth R. Morris

      Version of Record online: 3 FEB 2012 | DOI: 10.1002/jcc.22920

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    3. Computation of the binding affinities of catechol-O-methyltransferase inhibitors: Multisubstate relative free energy calculations (pages 970–986)

      P. Nuno Palma, Maria João Bonifácio, Ana Isabel Loureiro and Patrício Soares-da-Silva

      Version of Record online: 25 JAN 2012 | DOI: 10.1002/jcc.22926

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    4. Density functional study of electronic,bonding, and vibrational properties of Ca (NH2BH3)2 (pages 987–997)

      Ch. Bheema Lingam, K. Ramesh Babu, Surya P. Tewari and G. Vaitheeswaran

      Version of Record online: 13 FEB 2012 | DOI: 10.1002/jcc.22929

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