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Main Title Computer simulation of chemical and biomolecular systems /
Other Authors
Author Title of a Work
Beveridge, David L.,
Jorgensen, William L.
Publisher New York Academy of Sciences,
Year Published 1986
OCLC Number 15055365
ISBN 0897663594; 9780897663595; 0897663608; 9780897663601
Subjects Molecular dynamics--Mathematical models--Congresses ; Molecular structure--Mathematical models--Congresses ; Molecular dynamics--Data processing--Congresses ; Molecular structure--Data processing--Congresses ; Biochemistry--methods ; Computer Simulation ; Models, Molecular ; Molecular Biology--methods ; Chemie--(DE-588)4009816-3 ; Computersimulation--(DE-588)4148259-1 ; Molekularbiologie--(DE-588)4039983-7 ; Biochemie ; KongreÇ ; Molekulardynamik ; Chemistry, Physical--congresses ; Models, Theoretical--congresses ; Molecular Conformation--congresses
Internet Access
Description Access URL
Library Call Number Additional Info Location Last
EJEM  Q11.N5 v.482 1986 OCSPP Chemical Library/Washington,DC 09/30/1994
EKBM  Q11.N5 vol. 482 Research Triangle Park Library/RTP, NC 06/14/2016
Collation x, 307 pages : illustrations ; 24 cm.
Papers from a conference held by the New York Academy of Sciences, Oct. 2-4, 1985. Includes bibliographical references and index.
Contents Notes
Part I: Procedures and methodology -- Free energy simulations / M. Mezei, D.L. Beveridge -- Computer simulations of macromolecular dynamics : models for vibrational spectroscopy and x-ray refinement / Ronald M. Levy -- Nuclear magnetic resonance relaxation and the dynamics of proteins and membranes : theory and experiment / Attila Szabo -- Molecular dynamics simulation study of polypeptide conformational equilibria : a progress report / Amil Anderson, Mike Carson, Jan Hermans -- Conformational energy calculations on polypeptide and proteins : use of a statistical mechanical procedure for evaluating structure and properties / Harold A. Scheraga, Gregory H. Paine -- Computer simulation of DNA supercoiling / Wilma K. Olson, Janet Cicariello -- Calculation of atomic charges in large molecules / S. Shankar W.J. Mortier, S.K. Ghosh -- A vectorized near-neighbors algorithm of order N for molecular dynamics simulations / S.G. Lambrakos, J.P. Boris, I. Chandrasekhar [and others] -- A comment on Hamiltonian parameterization in Kirkwood free energy calculations / Albert J. Cross -- Part II: Aqueous solutions -- Dynamics of coordinated water : a comparison of experiment and simulation results / P.A. Madden, R.W. Impley -- Hydrophobic and ionic hydration phenomena / Peter J. Rossky -- Neutron diffraction studies of aqueous solutions of molecules of biological importance : an approach to liquid-state structural chemistry / J.L. Finney, J. Turner -- The born model of ion solvation revisited / Alexander A. Rashin, Barry Honig -- Part III: Crystal hydrates -- The structure, energy, entropy, and dynamics of peptide crystals / D.H. Kitson, F. Avbelj, D.S. Eggleston [and others] -- Progress in the water structure of the protein crambin by x-ray diffraction at 140 K / Martha M. Teeter, Hêakon Hope -- Hydration of nucleic acid crystals / Helen M. Berman -- Monte Carlo studies of water in crystal hydrates / Julia M. Goodfellow, P. Lynne Howell, Franðcoise Vovelle -- Computer simulation of nucleotide crystal hydrates and solutions / P. Lynne Howell, Julia M. Goodfellow -- Part IV: Reactions and interactions -- Computer simulations of organic reactions in solution / William L. Jorgensen, Jayaraman Chandrasekhar, J. Kathleen Buckner [and others] -- Ionic association in water : from atoms to enzymes / J. Andrew McCammon, Omar A. Karim, Terry P. Lybrand [and others] -- Dynamic simulations of oxygen binding to myoglobin / David A. Case, J. Andrew McCammon -- Modeling complex molecular interactions involving proteins and DNA / Peter A. Kollman, Scott Weiner, George Seibel [and others] -- Salt effects on enzyme-substrate interactions by Monte Carlo simulation / R.J. Bacquet, J.A. McCammon -- Energy minimization calculations on the alkaii metal cation complexes of valinomycin / Joseph N. Kushick, Remo A. Masut -- A molecular mechanics study (AMBER) of the displacement of thyroxine from the from the binding pocket of prealbumin by PCBs and PCB analogues / T. Darden, J. McKinney, A. Maynard [and others] -- Theoretical models of spermine/DNA interactions / Burt G. Feuerstein, Nagarajan Pattabiraman, Laurence J. Marton -- Part V: Biomacromolecules -- Molecular dynamics : applications to proteins / Martin Karplus -- A lysozyme molecular dynamics simulation / Carol B. Post, Martin Karplus, Christopher Dobson -- Simulation of proteins in water / H.J.C. Berendsen, W.F. Van Gunsteren [and others] -- A molecular dynamics computer simulation of an eight-base-pair DNA fragment in aqueous solution : comparison with experimental two-dimensional NMR data / W.F. Van Gunsteren, H.J.C. Berendsen, R.G. Geurtsen [and others] -- Tryptophan structure and dynamics using GROMOS / Richard A. Engh, Lin X. Chen, Graham R. Fleming.