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Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

May 2000

Volume 21, Issue 7

Pages 509–589

    1. Determination of substitutional sites in heterocycles from the topological analysis of the electron localization function (ELF) (pages 509–514)

      Franck Fuster, Alain Sevin and Bernard Silvi

      Article first published online: 13 APR 2000 | DOI: 10.1002/(SICI)1096-987X(200005)21:7<509::AID-JCC1>3.0.CO;2-Y

    2. A “quasi-flexible” automatic docking processing for studying stereoselective recognition mechanisms. Part I. Protocol validation (pages 515–530)

      S. Alcaro, F. Gasparrini, O. Incani, S. Mecucci, D. Misiti, M. Pierini and C. Villani

      Article first published online: 13 APR 2000 | DOI: 10.1002/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5

    3. Exploring the similarities between potential smoothing and simulated annealing (pages 531–552)

      Reece K. Hart, Rohit V. Pappu and Jay W. Ponder

      Article first published online: 13 APR 2000 | DOI: 10.1002/(SICI)1096-987X(200005)21:7<531::AID-JCC3>3.0.CO;2-C

    4. Computation of internal coordinates, derivatives, and gradient expressions: torsion and improper torsion (pages 553–561)

      Robert E. Tuzun, Donald W. Noid and Bobby G. Sumpter

      Article first published online: 13 APR 2000 | DOI: 10.1002/(SICI)1096-987X(200005)21:7<553::AID-JCC4>3.0.CO;2-1

    5. Performance of the semiempirical PM3 (tm) method in the geometry optimization of transition metal complexes (pages 562–571)

      Ramón Bosque and Feliu Maseras

      Article first published online: 13 APR 2000 | DOI: 10.1002/(SICI)1096-987X(200005)21:7<562::AID-JCC5>3.0.CO;2-0

    6. Improving description of hydrogen bonds at the semiempirical level: water–water interactions as test case (pages 572–581)

      M. I. Bernal-Uruchurtu, M. T. C. Martins-Costa, C. Millot and M. F. Ruiz-López

      Article first published online: 13 APR 2000 | DOI: 10.1002/(SICI)1096-987X(200005)21:7<572::AID-JCC6>3.0.CO;2-X

    7. Predicting helical hairpins from sequences by Monte Carlo simulations (pages 582–589)

      Philippe Derreumaux

      Article first published online: 13 APR 2000 | DOI: 10.1002/(SICI)1096-987X(200005)21:7<582::AID-JCC7>3.0.CO;2-T

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