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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.
Notes 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.
Place Published New York, N.Y.
Access Notes Also available online.
Corporate Au Added Ent New York Academy of Sciences.
Title Ser Add Ent Annals of the New York Academy of Sciences ; v. 482.
PUB Date Free Form 1986
Series Title Traced Annals of the New York Academy of Sciences,
Series Title Untraced Annals of the New York Academy of Sciences, v. 482
BIB Level m
Medium unmediated
Content text
Carrier volume
Cataloging Source OCLC/T
LCCN 86033230
Merged OCLC records 17353706; 456353867; 953565058
OCLC Time Stamp 20160614020450
Language eng
Origin OCLC
Type CAT
OCLC Rec Leader 07871cam 2200961 a 45010