Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

15 November 2009

Volume 30, Issue 14

Pages 2165–2373

    1. Computational analysis of the cathepsin B inhibitors activities through LR-MMPBSA binding affinity calculation based on docked complex (pages 2165–2175)

      Zhigang Zhou, Yanli Wang and Stephen H. Bryant

      Article first published online: 25 FEB 2009 | DOI: 10.1002/jcc.21214

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    2. Gibbs energy of activation for thermal isomerization of (1Z)-acetaldehyde hydrazone and (1Z)-acetaldehyde N,N-dimethylhydrazone by Gaussian-4 theory and CCSD(T)/CBS computations (pages 2176–2180)

      Shih-I Lu

      Article first published online: 25 FEB 2009 | DOI: 10.1002/jcc.21217

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    3. Substituent effect on electron affinity, gas-phase basicity, and structure of monosubstituted propynyl radicals and their anions: A theoretical study (pages 2181–2186)

      Gab-Yong Lee

      Article first published online: 25 FEB 2009 | DOI: 10.1002/jcc.21216

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    4. Assessment of standard force field models against high-quality ab initio potential curves for prototypes of π–π, CH/π, and SH/π interactions (pages 2187–2193)

      C. David Sherrill, Bobby G. Sumpter, Mutasem O. Sinnokrot, Michael S. Marshall, Edward G. Hohenstein, Ross C. Walker and Ian R. Gould

      Article first published online: 25 FEB 2009 | DOI: 10.1002/jcc.21226

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    5. CH3NHNH2 + OH reaction: Mechanism and dynamics studies (pages 2194–2204)

      Hong-Xia Liu, Ying Wang, Lei Yang, Jing-Yao Liu, Hong Gao, Ze-Sheng Li and Chia-Chung Sun

      Article first published online: 25 FEB 2009 | DOI: 10.1002/jcc.21228

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    6. A binary coding method of RNA secondary structure and its application (pages 2205–2212)

      Bo Liao, Weiyang Chen, Xingming Sun and Wen Zhu

      Article first published online: 25 FEB 2009 | DOI: 10.1002/jcc.21227

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    7. Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties (pages 2213–2230)

      Masanori Miura and Yuriko Aoki

      Article first published online: 5 MAR 2009 | DOI: 10.1002/jcc.21206

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    8. MCCE2: Improving protein pKa calculations with extensive side chain rotamer sampling (pages 2231–2247)

      Yifan Song, Junjun Mao and M. R. Gunner

      Article first published online: 9 MAR 2009 | DOI: 10.1002/jcc.21222

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    9. Multiple classifier integration for the prediction of protein structural classes (pages 2248–2254)

      Lei Chen, Lin Lu, Kairui Feng, Wenjin Li, Jie Song, Lulu Zheng, Youlang Yuan, Zhenbin Zeng, Kaiyan Feng, Wencong Lu and Yudong Cai

      Article first published online: 9 MAR 2009 | DOI: 10.1002/jcc.21230

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    10. Force field for copper clusters and nanoparticles (pages 2255–2266)

      Chenggang Zhou, Jinping Wu, Liang Chen, Yang Wang, Hansong Cheng and Robert C. Forrey

      Article first published online: 4 MAR 2009 | DOI: 10.1002/jcc.21210

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    11. Amide–π interactions between formamide and benzene (pages 2267–2276)

      Yumi N. Imai, Yoshihisa Inoue, Isao Nakanishi and Kazuo Kitaura

      Article first published online: 4 MAR 2009 | DOI: 10.1002/jcc.21212

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    12. β-Hairpin prediction with quadratic discriminant analysis using diversity measure (pages 2277–2284)

      Dongsheng Zou, Zhongshi He and Jingyuan He

      Article first published online: 4 MAR 2009 | DOI: 10.1002/jcc.21229

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    13. Distance phenomena in high-dimensional chemical descriptor spaces: Consequences for similarity-based approaches (pages 2285–2296)

      Matthias Rupp, Petra Schneider and Gisbert Schneider

      Article first published online: 5 MAR 2009 | DOI: 10.1002/jcc.21218

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    14. Reducing the bias and uncertainty of free energy estimates by using regression to fit thermodynamic integration data (pages 2297–2304)

      Conrad Shyu and F. Marty Ytreberg

      Article first published online: 5 MAR 2009 | DOI: 10.1002/jcc.21231

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    15. Docking to heme proteins (pages 2305–2315)

      Ute F. Röhrig, Aurélien Grosdidier, Vincent Zoete and Olivier Michielin

      Article first published online: 13 MAR 2009 | DOI: 10.1002/jcc.21244

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    16. Performance of plane-wave-based LDA+U and GGA+U approaches to describe magnetic coupling in molecular systems (pages 2316–2326)

      Pablo Rivero, Christoph Loschen, Ibério De P. R. Moreira and Francesc Illas

      Article first published online: 16 MAR 2009 | DOI: 10.1002/jcc.21221

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    17. Energetics of [Fe(NCH)6]2+ via CASPT2 calculations: A spin-crossover perspective (pages 2327–2333)

      Mikaël Kepenekian, Vincent Robert, Boris Le Guennic and Coen De Graaf

      Article first published online: 6 APR 2009 | DOI: 10.1002/jcc.21236

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    18. Theoretical prediction regarding structural and thermodynamical characteristics of stable CH3PO2 isomers and unimolecular decomposition mechanisms of species CH3P([DOUBLE BOND]O)2, CH3O[BOND]P[DOUBLE BOND]O, and CH2[DOUBLE BOND]P([DOUBLE BOND]O)OH (pages 2334–2350)

      Wei Kan, Hua Zhong and Hai-Tao Yu

      Article first published online: 6 APR 2009 | DOI: 10.1002/jcc.21241

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    19. Current performance gains from utilizing the GPU or the ASIC MDGRAPE-3 within an enhanced Poisson Boltzmann approach (pages 2351–2357)

      Tetsu Narumi, Kenji Yasuoka, Makoto Taiji and Siegfried Höfinger

      Article first published online: 6 APR 2009 | DOI: 10.1002/jcc.21257

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    20. First principles investigation on the ultra-incompressible and hard TaN (pages 2358–2363)

      Erjun Zhao, Bo Hong, Jian Meng and Zhijian Wu

      Article first published online: 7 APR 2009 | DOI: 10.1002/jcc.21234

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  2. Software News and Updates

    1. Top of page
    2. Software News and Updates
    1. RedMD—Reduced molecular dynamics package (pages 2364–2373)

      Adam Górecki, Marcin Szypowski, Maciej Długosz and Joanna Trylska

      Article first published online: 26 FEB 2009 | DOI: 10.1002/jcc.21223

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