Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

October 2005

Volume 26, Issue 13

Pages 1307–1426

    1. Structure and dynamics of hydrated NHmath image: An ab initio QM/MM molecular dynamics simulation (pages 1329–1338)

      Pathumwadee Intharathep, Anan Tongraar and Kritsana Sagarik

      Version of Record online: 14 JUL 2005 | DOI: 10.1002/jcc.20265

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    2. Are AM1 ligand-protein binding enthalpies good enough for use in the rational design of new drugs? (pages 1347–1358)

      R. Villar, M. J. Gil, J. I. García and V. Martínez-Merino

      Version of Record online: 14 JUL 2005 | DOI: 10.1002/jcc.20276

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    3. Nonuniform charge scaling (NUCS): A practical approximation of solvent electrostatic screening in proteins (pages 1359–1371)

      Sonja M. Schwarzl, Danzhi Huang, Jeremy C. Smith and Stefan Fischer

      Version of Record online: 14 JUL 2005 | DOI: 10.1002/jcc.20274

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    4. A molecular mechanics force field for biologically important sterols (pages 1383–1399)

      Zoe Cournia, Jeremy C. Smith and G. Matthias Ullmann

      Version of Record online: 18 JUL 2005 | DOI: 10.1002/jcc.20277

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    5. A new GROMOS force field for hexopyranose-based carbohydrates (pages 1400–1412)

      Roberto D. Lins and Philippe H. Hünenberger

      Version of Record online: 20 JUL 2005 | DOI: 10.1002/jcc.20275

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    6. Dual-level direct dynamics studies on the reaction Cl + CHBr2Cl (pages 1421–1426)

      Hui Zhang, Jia-Yan Wu, Ze-Sheng Li, Jing-Yao Liu, Li Sheng and Chia-Chung Sun

      Version of Record online: 25 JUL 2005 | DOI: 10.1002/jcc.20283

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