Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

August 2004

Volume 25, Issue 11

Pages 1313–1429

    1. Development of the force field parameters for phosphoimidazole and phosphohistidine (pages 1313–1321)

      Yuri A. Kosinsky, Pavel E. Volynsky, Philippe Lagant, Gerard Vergoten, Ei-Ichiro Suzuki, Alexander S. Arseniev and Roman G. Efremov

      Article first published online: 10 MAY 2004 | DOI: 10.1002/jcc.20055

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    2. Accuracy of free energies of hydration using CM1 and CM3 atomic charges (pages 1322–1332)

      Marina Udier–Blagović, Patricia Morales De Tirado, Shoshannah A. Pearlman and William L. Jorgensen

      Article first published online: 18 MAY 2004 | DOI: 10.1002/jcc.20059

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    3. Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (pages 1333–1341)

      Roberto Improta and Vincenzo Barone

      Article first published online: 19 MAY 2004 | DOI: 10.1002/jcc.20062

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    4. Basis set effects on calculated geometries: 6-311++G** vs. aug-cc-pVDZ (pages 1342–1346)

      Kenneth B. Wiberg

      Article first published online: 24 MAY 2004 | DOI: 10.1002/jcc.20058

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    5. Electrostatic potentials and fields from density expansions of deformed atoms in molecules (pages 1347–1354)

      J. Fernández Rico, R. López, I. Ema and G. Ramírez

      Article first published online: 24 MAY 2004 | DOI: 10.1002/jcc.20061

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    6. Analytical method for the representation of atoms-in-molecules densities (pages 1355–1363)

      J. Fernández Rico, R. López, G. Ramírez, I. Ema and E. V. Ludeña

      Article first published online: 24 MAY 2004 | DOI: 10.1002/jcc.20064

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    7. New 2D graphical representation of DNA sequences (pages 1364–1368)

      Bo Liao and Tian-Ming Wang

      Article first published online: 24 MAY 2004 | DOI: 10.1002/jcc.20060

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    8. Wavelet algorithm for solving integral equations of molecular liquids. A test for the reference interaction site model (pages 1369–1377)

      Gennady N. Chuev and Maxim V. Fedorov

      Article first published online: 1 JUN 2004 | DOI: 10.1002/jcc.20068

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    9. An evaluation of the radial part of numerical integration commonly used in DFT (pages 1378–1384)

      Aisha El-Sherbiny and Raymond A. Poirier

      Article first published online: 1 JUN 2004 | DOI: 10.1002/jcc.20063

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    10. A comparative molecular field analysis (CoMFA) study using semiempirical, density functional, ab initio methods and pharmacophore derivation using DISCOtech on sigma 1 ligands (pages 1385–1399)

      Dawoon Jung, Jie Floyd and Tamara M. Gund

      Article first published online: 1 JUN 2004 | DOI: 10.1002/jcc.10410

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    11. Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations (pages 1400–1415)

      Alexander D. Mackerell Jr., Michael Feig and Charles L. Brooks III

      Article first published online: 2 JUN 2004 | DOI: 10.1002/jcc.20065

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    12. Charge optimization of the interface between protein kinases and their ligands (pages 1416–1429)

      Peter A. Sims, Chung F. Wong and J. Andrew McCammon

      Article first published online: 2 JUN 2004 | DOI: 10.1002/jcc.20067

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