Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

30 January 1997

Volume 18, Issue 2

Pages 151–299

    1. Optimization of Carbó molecular similarity index using gradient methods (pages 151–158)

      Alan J. McMahon and Paul M. King

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19970130)18:2<151::AID-JCC1>3.0.CO;2-U

    2. Parallel computation of second derivatives of RHF energy on distributed memory computers (pages 159–168)

      Antonio M. Márquez, Jaime Oviedo, Javier Fernández Sanz and Michel Dupuis

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19970130)18:2<159::AID-JCC2>3.0.CO;2-U

    3. A comparison of techniques for calculating protein essential dynamics (pages 169–181)

      D. M. F. Van Aalten, B. L. De Groot, J. B. C. Findlay, H. J. C. Berendsen and A. Amadei

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19970130)18:2<169::AID-JCC3>3.0.CO;2-T

    4. Ab initio investigation of the diels-alder reaction between 2H-phosphole and phosphaethene: A model for phosphole dimerization (pages 198–210)

      Ulrike Salzner, Steven M. Bachrach and Debbie C. Mulhearn

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19970130)18:2<198::AID-JCC5>3.0.CO;2-Q

    5. A molecular mechanics force field for NAD+ NADH, and the pyrophosphate groups of nucleotides (pages 221–239)

      Joseph J. Pavelites, Jiali Gao, Paul A. Bash and Alexander D. Mackerell Jr.

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19970130)18:2<221::AID-JCC7>3.0.CO;2-X

    6. Efficiency of monte carlo minimization procedures and their use in analysis of NMR data obtained from flexible peptides (pages 240–253)

      Hagai Meirovitch and Eva Meirovitch

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19970130)18:2<240::AID-JCC8>3.0.CO;2-V

    7. Quantum-mechanical and molecular mechanics conformational analysis of 1,5-cyclooctadiene (pages 254–259)

      Willian R. Rocha and Wagner B. De Almeida

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19970130)18:2<254::AID-JCC9>3.0.CO;2-U

    8. Limitations of density functional theory in application to degenerate states (pages 260–267)

      Isaac B. Bersuker

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19970130)18:2<260::AID-JCC10>3.0.CO;2-M

    9. Finite difference Poisson-Boltzmann electrostatic calculations: Increased accuracy achieved by harmonic dielectric smoothing and charge antialiasing (pages 268–276)

      Robert E. Bruccoleri, Jiri Novotny, Malcolm E. Davis and Kim A. Sharp

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19970130)18:2<268::AID-JCC11>3.0.CO;2-E

    10. Efficient algorithm for conformational search of macrocyclic molecules (pages 277–289)

      Cheuk-San Wang

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19970130)18:2<277::AID-JCC12>3.0.CO;2-F

    11. Crystal indexing method using a simulated annealing algorithm with particular applications in nanocrystal research (pages 290–299)

      K. F. C. Yiu, K. Y. Tam and S. C. Tsang

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19970130)18:2<290::AID-JCC13>3.0.CO;2-M

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