Journal of Computational Chemistry

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

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December 2003

Volume 24, Issue 16

Pages 1963–2100

    1. Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF (pages 1963–1970)

      Jean-Philip Piquemal, Ben Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh and Claude Giessner-Prettre

      Article first published online: 23 SEP 2003 | DOI: 10.1002/jcc.10354

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    2. Intraprotein electrostatics derived from first principles: Divide-and-conquer approaches for QM/MM calculations (pages 1971–1979)

      Pablo A. Molina, Hui Li and Jan H. Jensen

      Article first published online: 23 SEP 2003 | DOI: 10.1002/jcc.10333

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    3. Ab initio quality properties for macromolecules using the ADMA approach (pages 1980–1986)

      Thomas E. Exner and Paul G. Mezey

      Article first published online: 23 SEP 2003 | DOI: 10.1002/jcc.10340

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    4. Tork: Conformational analysis method for molecules and complexes (pages 1987–1998)

      Chia-En Chang and Michael K. Gilson

      Article first published online: 25 SEP 2003 | DOI: 10.1002/jcc.10325

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    5. A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations (pages 1999–2012)

      Yong Duan, Chun Wu, Shibasish Chowdhury, Mathew C. Lee, Guoming Xiong, Wei Zhang, Rong Yang, Piotr Cieplak, Ray Luo, Taisung Lee, James Caldwell, Junmei Wang and Peter Kollman

      Article first published online: 25 SEP 2003 | DOI: 10.1002/jcc.10349

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    6. Bond energies for molecules, clusters, and deposit systems (pages 2013–2022)

      Karl Jug and Gerald Geudtner

      Article first published online: 25 SEP 2003 | DOI: 10.1002/jcc.10343

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    7. Theoretical study of the internal elimination reactions of xanthate precursors (pages 2023–2031)

      L. Claes, J.-P. François and M. S. Deleuze

      Article first published online: 25 SEP 2003 | DOI: 10.1002/jcc.10358

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    8. Computing motif correlations in proteins (pages 2032–2043)

      Jorng-Tzong Horng, Hsien-Da Huang, Shih-Hsien Wang, Ming-You Chen, Shir-Ly Huang and Jenn-Kang Hwang

      Article first published online: 30 SEP 2003 | DOI: 10.1002/jcc.10332

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    9. Theoretical approach to the mechanism of reactions between halogen atoms and unsaturated hydrocarbons: The Cl + propene reaction (pages 2044–2062)

      Pedro Braña and José A. Sordo

      Article first published online: 30 SEP 2003 | DOI: 10.1002/jcc.10360

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    10. Constructing irregular surfaces to enclose macromolecular complexes for mesoscale modeling using the discrete surface charge optimization (DISCO) algorithm (pages 2063–2074)

      Qing Zhang, Daniel A. Beard and Tamar Schlick

      Article first published online: 30 SEP 2003 | DOI: 10.1002/jcc.10337

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    11. An environmental pseudopotential approach to molecular interactions: Implementation in MOLPRO (pages 2075–2082)

      E. Valderrama and R. J. Wheatley

      Article first published online: 1 OCT 2003 | DOI: 10.1002/jcc.10353

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    12. A dynamic mean field theory for dissipative interacting many-electron systems: Markovian formalism and its implementation (pages 2083–2092)

      Satoshi Yokojima, Guanhua Chen, Ruixue Xu and Yijing Yan

      Article first published online: 1 OCT 2003 | DOI: 10.1002/jcc.10370

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    13. Reassessment of methyl rotation barriers and conformations by correlated quantum chemistry methods (pages 2093–2100)

      Alberto Del Rio, Abdou Boucekkine and Jean Meinnel

      Article first published online: 1 OCT 2003 | DOI: 10.1002/jcc.10324

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