Annals of the New York Academy of Sciences

Cover image for Annals of the New York Academy of Sciences

December 1986

Volume 482 Computer Simulation of Chemical and Biomolecular Systems

Pages ix–x, 1–307

    1. Preface (pages ix–x)

      D. L. BEVERIDGE and W. L. JORGENSEN

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20932.x

  1. PART I. PROCEDURES AND METHODOLOGY

    1. Top of page
    2. PART I. PROCEDURES AND METHODOLOGY
    3. PART II. AQUEOUS SOLUTIONS
    4. PART III. CRYSTAL HYDRATES
    5. PART IV. REACTIONS AND INTERACTIONS
    6. PART V. BIOMACROMOLECULES
    1. Free Energy Simulations (pages 1–23)

      M. MEZEI and D. L. BEVERIDGE

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20933.x

    2. Molecular Dynamics Simulation Study of Polypeptide Conformational Equilibria: A Progress Report (pages 51–59)

      AMIL ANDERSON, MIKE CARSON and JAN HERMANS

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20936.x

    3. Computer Simulation of DNA Supercoiling (pages 69–81)

      WILMA K. OLSON and JANET CICARIELLO

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20938.x

    4. Calculation of Atomic Charges in Large Molecules (pages 82–84)

      S. SHANKAR, W. J. MORTIER and S. K. GHOSH

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20939.x

    5. A Vectorized Near-Neighbors Algorithm of Order N for Molecular Dynamics Simulations (pages 85–88)

      S. G. LAMBRAKOS, J. P. BORIS, I. CHANDRASEKHAR and B. GABER

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20940.x

    6. A Comment on Hamiltonian Parameterization in Kirkwood Free Energy Calculations (pages 89–90)

      ALBERT J. CROSS

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20941.x

  2. PART II. AQUEOUS SOLUTIONS

    1. Top of page
    2. PART I. PROCEDURES AND METHODOLOGY
    3. PART II. AQUEOUS SOLUTIONS
    4. PART III. CRYSTAL HYDRATES
    5. PART IV. REACTIONS AND INTERACTIONS
    6. PART V. BIOMACROMOLECULES
    1. Dynamics of Coordinated Water: A Comparison of Experiment and Simulation Results (pages 91–114)

      P. A. MADDEN and R. W. IMPEY

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20942.x

    2. Hydrophobic and Ionic Hydration Phenomena (pages 115–126)

      PETER J. ROSSKY

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20943.x

    3. The Born Model of Ion Solvation Revisited (pages 143–144)

      ALEXANDER A. RASHIN and BARRY HONIG

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20945.x

  3. PART III. CRYSTAL HYDRATES

    1. Top of page
    2. PART I. PROCEDURES AND METHODOLOGY
    3. PART II. AQUEOUS SOLUTIONS
    4. PART III. CRYSTAL HYDRATES
    5. PART IV. REACTIONS AND INTERACTIONS
    6. PART V. BIOMACROMOLECULES
    1. The Structure, Energy, Entropy, and Dynamics of Peptide Crystals (pages 145–162)

      D. H. KITSON, F. AVBELJ, D. S. EGGLESTON and A. T. HAGLER

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20946.x

    2. Progress in the Water Structure of the Protein Crambin by X-Ray Diffraction at 140 K (pages 163–165)

      MARTHA M. TEETER and HÅKON HOPE

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20947.x

    3. Hydration of Nucleic Acid Crystals (pages 166–178)

      HELEN M. BERMAN

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20948.x

    4. Monte Carlo Studies of Water in Crystal Hydrates (pages 179–194)

      JULIA M. GOODFELLOW, P. LYNNE HOWELL and FRANÇOISE VOVELLE

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20949.x

    5. Computer Simulation of Nucleotide Crystal Hydrates and Solutions (pages 195–197)

      P. LYNNE HOWELL and JULIA M. GOODFELLOW

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20950.x

  4. PART IV. REACTIONS AND INTERACTIONS

    1. Top of page
    2. PART I. PROCEDURES AND METHODOLOGY
    3. PART II. AQUEOUS SOLUTIONS
    4. PART III. CRYSTAL HYDRATES
    5. PART IV. REACTIONS AND INTERACTIONS
    6. PART V. BIOMACROMOLECULES
    1. Computer Simulations of Organic Reactions in Solution (pages 198–209)

      WILLIAM L. JORGENSEN, JAYARAMAN CHANDRASEKHAR, J. KATHLEEN BUCKNER and JEFFRY D. MADURA

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20951.x

    2. Ionic Association in Water: From Atoms to Enzymes (pages 210–221)

      J. ANDREW McCAMMON, OMAR A. KARIM, TERRY P. LYBRAND and CHUNG F. WONG

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20952.x

    3. Dynamic Simulations of Oxygen Binding to Myoglobin (pages 222–233)

      DAVID A. CASE and J. ANDREW McCAMMON

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20953.x

    4. Modeling Complex Molecular Interactions Involving Proteins and DNA (pages 234–244)

      PETER A. KOLLMAN, SCOTT WEINER, GEORGE SEIBEL, TERRY LYBRAND, U. CHANDRA SINGH, JAMES CALDWELL and SHASHIDHAR N. RAO

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20954.x

    5. Salt Effects on Enzyme-Substrate Interactions by Monte Carlo Simulation (pages 245–247)

      R. J. BACQUET and J. A. McCAMMON

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20955.x

    6. Energy Minimization Calculations on the Alkali Metal Cation Complexes of Valinomycin (page 248)

      JOSEPH N. KUSHICK and REMO A. MASUT

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20956.x

    7. A Molecular Mechanics Study (AMBER) of the Displacement of Thyroxine from the Binding Pocket of Prealbumin by PCBs and PCB Analogues (pages 249–250)

      T. DARDEN, J. McKINNEY, A. MAYNARD, S. OATLEY and L. PEDERSEN

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20957.x

    8. Theoretical Models of Spermine/DNA Interactions (pages 251–254)

      BURT G. FEUERSTEIN, NAGARAJAN PATTABIRAMAN and LAURENCE J. MARTON

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20958.x

  5. PART V. BIOMACROMOLECULES

    1. Top of page
    2. PART I. PROCEDURES AND METHODOLOGY
    3. PART II. AQUEOUS SOLUTIONS
    4. PART III. CRYSTAL HYDRATES
    5. PART IV. REACTIONS AND INTERACTIONS
    6. PART V. BIOMACROMOLECULES
    1. Molecular Dynamics: Applications to Proteins (pages 255–266)

      MARTIN KARPLUS

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20959.x

    2. A Lysozyme Molecular Dynamics Simulation (pages 267–268)

      CAROL B. POST, MARTIN KARPLUS and CHRISTOPHER DOBSON

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20960.x

    3. Simulations of Proteins in Water (pages 269–286)

      H. J. C. BERENDSEN, W. F. VAN GUNSTEREN, H. R. J. ZWINDERMAN and R. G. GEURTSEN

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20961.x

    4. A Molecular Dynamics Computer Simulation of an Eight-Base-Pair DNA Fragment in Aqueous Solution: Comparison with Experimental Two-Dimensional NMR Data (pages 287–303)

      W. F. VAN GUNSTEREN, H. J. C. BERENDSEN, R. G. GEURTSEN and H. R. J. ZWINDERMAN

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20962.x

    5. Tryptophan Structure and Dynamics Using GROMOS (pages 304–306)

      RICHARD A. ENGH, LIN X. CHEN and GRAHAM R. FLEMING

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20963.x

    1. Index of Contributors (page 307)

      Article first published online: 16 DEC 2006 | DOI: 10.1111/j.1749-6632.1986.tb20964.x

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