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" Modeling the hydrogen bond / "
Douglas A. Smith, editor
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BL
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| Record Number
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599478
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b428697
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| Main Entry
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American Chemical Society., Meeting(206th :1993 :, Chicago, Ill.)
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| Title & Author
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Modeling the hydrogen bond /\ Douglas A. Smith, editor
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| Series Statement
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ACS symposium series,; 569
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| Page. NO
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x, 300 pages :: illustrations ;; 24 cm
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| ISBN
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0841229813
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: 9780841229815
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| Notes
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"Developed from a symposium sponsored by the Division of Computers in Chemistry at the 206th National Meeting of the American Chemical Society, Chicago, Illinois, August 22-27, 1993."
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| Bibliographies/Indexes
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Includes bibliographical references and indexes
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| Contents
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A brief history of the hydrogen bond / Douglas A. Smith -- Computation of intermolecular interactions with a combined quantum mechanical and classical approach / Jiali Gao -- Inclusion of explicit solvent molecules in a self-consistent-reaction field model of solvation / T.A. Keith and M.J. Frisch -- Effect of hydrogen bonding on molecular electrostatic potential / M. Dominic Ryan -- Competing intra- and intermolecular hydrogen bonds for organic solutes in aqueous solution / Peter I. Nagy, Graham J. Durant, and Douglas A. Smith -- Energetics and structure in model neutral, anionic, and cationic hydrogen-bonded complexes : combined ab initio SCF/MP2 supermolecular, density functional, and molecular mechanics investigation / Nohad Gresh, Martin Leboeuf, and Dennis Salahub -- SAM1 : general description and performance evaluation for hydrogen bonds / Andrew J. Holden and Earl M. Evleth -- Search for analytical functions to simulate proton transfers in hydrogen bonds / Steve Scheiner and Xiaofeng Duan -- Effective fragement method for modeling intermolecular hydrogen-bonding effects on quantum mechanical calculations / Jan H. Jensen [and others] -- Modeling the hydrogen bond with transferable atom equivalents / Curt M. Breneman [and others] -- Analysis of hydrogen bonding and stability of protein secondary structures in molecular dynamics simulation / S. Vijayakumar [and others] -- Unusual cross-strand hydrogen bonds in oligopurine-oligopyrimidine duplexes : computer graphics presentations of hydrogen bonds in DNA molecular dynamics simulation / Masayuki Shibata and Theresa Julia Zielinski -- STRIPS : an algorithm for generating two-dimensional hydrogen-bond topology diagrams for proteins / G. Ravishanker, S. Vijayakumar, and D.L. Beveridge -- Role of specific intermolecular interactions in modulating spectroscopic properties of photoreactive compounds bound to proteins / Marshall G. Cory, Jr., Nigel G.J. Richards, and Michael C. Zerner -- Comparisons of hydrogen bonding in small carbohydrate molecules by diffraction and MM3 (92) calculations / A.D. French and D.P. Miller -- Role of nonbonded interactions in determining solution conformations of oligosaccharides / Robert J. Woods [and others] -- Modeling hydrogen bond energies in pseudoladder polymers based on the polybenzobisazole backbone / S. Trohalaski, A.T. Yeates, and D.S. Dudis -- Borohydrides as novel hydrogen -bond acceptors / M.A. Zottola [and others]
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| Subject
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Hydrogen bonding-- Simulation methods, Congresses
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| Dewey Classification
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541.2/24
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| LC Classification
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QD461.M5964 1993
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| Added Entry
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Smith, Douglas A.,1959-
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| Added Entry
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American Chemical Society., Division of Computers in Chemistry
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