Annals of the New York Academy of Sciences

Cover image for Annals of the New York Academy of Sciences

May 1981

Volume 367 Quantum Chemistry in Biomedical Sciences

Pages ix–ix, 1–545

  1. INTRODUCTION

    1. Top of page
    2. INTRODUCTION
    3. ROUND TABLE DISCUSSION
    1. INTRODUCTION (page ix)

      Harel Weinstein and Jack Peter Green

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50557.x

    1. DEVELOPMENT OF THEORETICAL METHODOLOGY FOR LARGE MOLECULES (pages 1–16)

      Gerald M. Maggiora, Ralph E. Christoffersen, Jonathan A. Yoffe and J. D. Petke

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50558.x

    2. EFFECTIVE POTENTIAL METHODS FOR USE IN ELECTRONIC STRUCTURE CALCULATIONS OF LARGE MOLECULES (pages 17–34)

      Sid Topiol, Roman Osman and Harel Weinstein

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50559.x

    3. APPROXIMATE QUANTUM MECHANICAL METHODS FOR LARGE MOLECULES (pages 35–55)

      Michael C. Zerner

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50560.x

    4. THE AB INITIO SCF METHOD FOR LARGE MOLECULES (pages 59–61)

      A. Veillard

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50561.x

    5. ELECTRON CORRELATION IN LARGE MOLECULES WITH MANY-BODY METHODS (pages 62–82)

      Rodney J. Bartlett and George D. Purvis III

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50562.x

    6. LIQUID STATE COMPUTER SIMULATIONS OF BIOMOLECULAR SOLVATION PROBLEMS (pages 108–131)

      David L. Beveridge, Mihaly Mezei, Prem K. Mehrotra, Francis T. Marchese, Vasu Thirumalai and Ganesan Ravi-Shanker

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50564.x

    7. HYDRATION OF AMINO ACIDS, PEPTIDES, AND MODEL COMPOUNDS (pages 132–150)

      Yvonne Paterson, George Némethy and Harold A. Scheraga

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50565.x

    8. SOLVATION OF A DIPEPTIDE BY WATER (pages 151–161)

      Martin Karplus and Peter J. Rossky

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50566.x

    9. ASPECTS OF THE MACROMOLECULAR STRUCTURE OF THE NUCLEIC ACIDS (pages 182–191)

      Bernard Pullman

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50568.x

    10. STRUCTURE, SPECTRA, AND FUNCTION OF MODEL CYTOCHROME P450 (pages 192–218)

      Gilda H. Loew, Zelek S. Herman, Marie-Madeleine Rohmer, Amiram Goldblum and Andrew Pudzianowski

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50569.x

    11. QUANTUM CHEMICAL CALCULATIONS ON THE TWO-STEP MECHANISM OF PROFLAVIN BINDING TO DNA (pages 240–249)

      George R. Pack, Gail M. Hashimoto and Gilda H. Loew

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50571.x

    12. PURINE-AMINO ACID HYDROGEN BONDING INTERACTIONS AND SUGGESTIONS FOR MODELING THE LAC OPERATOR-REPRESSOR SYSTEM (pages 281–294)

      Ramon Garduño, Karen Haydock, Robert D. MacElroy and Robert Rein

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50574.x

    13. ALKYLATION, INTERCALATION, AND CONFORMATIONAL PROPERTIES OF NUCLEIC ACID STRUCTURES (pages 295–325)

      D. Malhotra, R. Pearlstein, O. Kikuchi, S. N. Mohammad, Y. Nakata and A. J. Hopfinger

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50575.x

    14. MODELS FOR ACTIVE SITES OF METALLOENZYMES. II. INTERACTIONS WITH A MODEL SUBSTRATE (pages 356–369)

      Roman Osman, Harel Weinstein and Sid Topiol

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50578.x

    15. EMPIRICAL VALENCE BOND CALCULATIONS OF ENZYME CATALYSIS (pages 370–382)

      A. Warshel and R. M. Weiss

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50579.x

    16. ASPECTS OF PROTEIN DYNAMICS (pages 407–418)

      Martin Karplus†

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50581.x

    17. THEORETICAL STUDIES OF OXYGEN BINDING (pages 419–433)

      William A. Goddard III and Barry D. Olafson

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50582.x

    18. QUANTUM CHEMICAL STUDIES ON MOLECULAR DETERMINANTS FOR DRUG ACTION (pages 434–451)

      Harel Weinstein, Roman Osman, Sid Topiol and Jack Peter Green

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50583.x

    19. AB-INITIO MODPOT/VRDDO/MERGE CALCULATIONS ON LARGE BIOMEDICAL MOLECULES AND ELECTROSTATIC MOLECULAR POTENTIAL CONTOUR MAPS (pages 452–477)

      Joyce J. Kaufman, P. C. Hariharan, Herbert E. Popkie and Carlo Petrongolo

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50584.x

    20. MOLECULAR PROPERTIES OF THE CHLORINATED ETHYLENES AND THEIR EPOXIDE METABOLITES (pages 478–492)

      Peter Politzer, Peter Trefonas III, Ieva Ruks Politzer and Bradley Elfman

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50585.x

    21. THEORETICAL CALCULATIONS AND DRUG DESIGN (pages 510–517)

      P. Gund and H. B. Schlegel

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50587.x

    22. THEORETICAL STUDIES OF β-LACTAM ANTIBIOTICS (pages 531–544)

      Donald B. Boyd

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50589.x

  2. ROUND TABLE DISCUSSION

    1. Top of page
    2. INTRODUCTION
    3. ROUND TABLE DISCUSSION
    1. ROUND TABLE DISCUSSION (page 545)

      Version of Record online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1981.tb50590.x

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