Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

December 2002

Volume 23, Issue 16

Pages vi–vii, 1497–1670

    1. Foreword (pages vi–vii)

      Gernot Frenking and William L. Jorgensen

      Article first published online: 20 DEC 2002 | DOI: 10.1002/jcc.1175

    2. Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations (pages 1497–1506)

      Pengyu Ren and Jay W. Ponder

      Article first published online: 9 OCT 2002 | DOI: 10.1002/jcc.10127

    3. Dynamic Charge Equilibration-Morse stretch force field: Application to energetics of pure silica zeolites (pages 1507–1514)

      Jan Sefcik, Ersan Demiralp, Tahir Cagin and William A. Goddard III

      Article first published online: 9 OCT 2002 | DOI: 10.1002/jcc.10130

    4. Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests (pages 1515–1531)

      George A. Kaminski, Harry A. Stern, B. J. Berne, Richard A. Friesner, Yixiang X. Cao, Robert B. Murphy, Ruhong Zhou and Thomas A. Halgren

      Article first published online: 15 OCT 2002 | DOI: 10.1002/jcc.10125

    5. Macrotricyclic quaternary tetraammonium receptors: Halide anion recognition and interfacial activity at an aqueous interface. A molecular dynamics investigation (pages 1532–1543)

      Alain Chaumont and Georges Wipff

      Article first published online: 15 OCT 2002 | DOI: 10.1002/jcc.10099

    6. Pattern recognition and massively distributed computing (pages 1544–1550)

      E. Keith Davies, Meir Glick, Karl N. Harrison and W. Graham Richards

      Article first published online: 15 OCT 2002 | DOI: 10.1002/jcc.10107

    7. Theoretical study of sheets formed by β-peptides (pages 1551–1558)

      Jin-Qiu Lin, Shi-Wei Luo and Yun-Dong Wu

      Article first published online: 17 OCT 2002 | DOI: 10.1002/jcc.10136

    8. pKa, MM, and QM studies of mechanisms of β-lactamases and penicillin-binding proteins: Acylation step (pages 1559–1576)

      Irina Massova and Peter A. Kollman

      Article first published online: 17 OCT 2002 | DOI: 10.1002/jcc.10129

    9. Helix motion in protein C12A-p8MTCP1: Comparison of molecular dynamics simulations and multifield NMR relaxation data (pages 1577–1586)

      Philippe Barthe, Christian Roumestand, Hélène Déméné and Laurent Chiche

      Article first published online: 17 OCT 2002 | DOI: 10.1002/jcc.10114

    10. Molecular dynamics simulations of the dinuclear zinc-β-lactamase from Bacteroides fragilis complexed with imipenem (pages 1587–1600)

      Dimas Suárez, Natalia Díaz and Kenneth M. Merz Jr.

      Article first published online: 17 OCT 2002 | DOI: 10.1002/jcc.10157

    11. PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods (pages 1601–1622)

      Matthew P. Repasky, Jayaraman Chandrasekhar and William L. Jorgensen

      Article first published online: 18 OCT 2002 | DOI: 10.1002/jcc.10162

    12. Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation (pages 1623–1641)

      Araz Jakalian, David B. Jack and Christopher I. Bayly

      Article first published online: 18 OCT 2002 | DOI: 10.1002/jcc.10128

    13. Molecules for materials: Germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeHmath image (n = 0–4) and Ge2Hn/Ge2Hmath image (n = 0–6) (pages 1642–1655)

      Qian-Shu Li, Rui-Hua Lü, Yaoming Xie and Henry F. Schaefer III

      Article first published online: 18 OCT 2002 | DOI: 10.1002/jcc.10397

    14. Enhanced docking with the mining minima optimizer: Acceleration and side-chain flexibility (pages 1656–1670)

      Visvaldas Kairys and Michael K. Gilson

      Article first published online: 18 OCT 2002 | DOI: 10.1002/jcc.10168

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