Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

15 January 2005

Volume 26, Issue 1

Pages 1–114

    1. Ab initio quantum mechanical study of the binding energies of human estrogen receptor α with its ligands: An application of fragment molecular orbital method (pages 1–10)

      Kaori Fukuzawa, Kazuo Kitaura, Masami Uebayasi, Kotoko Nakata, Tsuguchika Kaminuma and Tatsuya Nakano

      Version of Record online: 1 NOV 2004 | DOI: 10.1002/jcc.20130

    2. Evaluation of library ranking efficacy in virtual screening (pages 11–22)

      Maria Kontoyianni, Glenn S. Sokol and Laura M. MCclellan

      Version of Record online: 3 NOV 2004 | DOI: 10.1002/jcc.20141

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    3. QMQSAR: Utilization of a semiempirical probe potential in a field-based QSAR method (pages 23–34)

      Steve Dixon, Kenneth M. Merz Jr., Giorgio Lauri and James C. Ianni

      Version of Record online: 3 NOV 2004 | DOI: 10.1002/jcc.20142

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    4. The MPSim-Dock hierarchical docking algorithm: Application to the eight trypsin inhibitor cocrystals (pages 48–71)

      Art E. Cho, John A. Wendel, Nagarajan Vaidehi, Peter M. Kekenes–Huskey, Wely B. Floriano, Prabal K. Maiti and William A. Goddard III

      Version of Record online: 4 NOV 2004 | DOI: 10.1002/jcc.20118

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    5. A scalable parallel Monte Carlo method for free energy simulations of molecular systems (pages 72–77)

      Malek O. Khan, Gareth Kennedy and Derek Y. C. Chan

      Version of Record online: 4 NOV 2004 | DOI: 10.1002/jcc.20143

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    6. An efficient molecular docking using conformational space annealing (pages 78–87)

      Kyoungrim Lee, Cezary Czaplewski, Seung-Yeon Kim and Jooyoung Lee

      Version of Record online: 10 NOV 2004 | DOI: 10.1002/jcc.20147

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    7. Parallelization of MRCI based on hole-particle symmetry (pages 88–96)

      Bing Suo, Gaohong Zhai, Yubin Wang, Zhenyi Wen, Xiangqian Hu and Lemin Li

      Version of Record online: 10 NOV 2004 | DOI: 10.1002/jcc.20148

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