Modeling the hydrogen bond
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Bibliographic Information
Modeling the hydrogen bond
（ACS symposium series, 569）
American Chemical Society, 1994
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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."
Includes bibliographical references and indexes
Description and Table of Contents
Description
This work is developed from a symposium sponsored by the Division of Computers in Chemistry at the American Chemical society, Chicago, Illinois, USA held on August 22-27, 1993. This volume explores the interrelationship between solvent and hydrogen bonding, and examines effects of hydrogen bonding on molecular electrostatic potential. It also discusses methods and graphical analysis as applied to the study of hydrogen bonding, and applies theoretical and modeling methods to small organic molecules, sugars in crystals and solution environments, synthetic rigid-rod polymers and boronated nucleotides.
Table of Contents
- Introduction: a brief history of the hydrogen bond, Douglas A. Smith. Part 1 Solvent and molecular electrostatic potential effects: 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 et al. Part 2 Theoretical methods and graphical analysis: 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 et al
- SAM1 - general description and performance evaluation for hydrogen bonds, Steve Scheiner and Earl M. Evleth
- search for analytical functions to simulate proton transfers in hydrogen bonds, Steve Scheiner and Xiaofeng Duan
- effective fragment method for modeling intermolecular hydrogen-bonding effects on quantum mechanical calculations, Jan H. Jensen et al
- modeling the hydrogen bond with transferable atom equivalents, Curt M. Breneman et al
- analysis of hydrogen bonding and stability of protein secondary structures in molecular dynamics simulation, S. Vijayakumar et al
- 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 et al. Part 3 Applications to molecules and polymers. (Part contents)
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