Subject: new book - Modeling the Hydrogen Bond

From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" <[email-masked]>
Date: Thu, 18 Aug 1994 08:37:52 -0500 (EST)

BOOK ANNOUNCEMENT - available in 6-8 weeks

ACS Symposium Series 569

MODELING THE HYDROGEN BOND

Douglas A. Smith, Editor
ISBN 0-8412-2981-3

This book was developed from a symposium sponsored by the Division of 
Computers in Chemistry at the 206th National Meeting of the American
Chemical Society, Chicago, IL (USA), August 22-27, 1993.

Stop by the ACS Books booth at the Washington ACS meeting to find out 
more information or to order. Approximate price $80.

TABLE OF CONTENTS

1.  A BRIEF HISTORY OF THE HYDROGEN BOND
	Douglas A. Smith

Solvent and Molecular Electrostatic Potential Effects

2.  COMPUTATION OF INTERMOLECULAR INTERACTIONS WITH A COMBINDED QUANTUM 
    MECHANICAL AND CLASSICAL APPROACH
	Jiali Gao

3.  INCLUSION OF EXPLICIT SOLVENT MOLECULES IN A SELF-CONSISTENT-REACTION 
    FIELD MODEL OF SOLVATION
	T. A. Keith and M. J. Frisch

4.  EFFECT OF HYDROGEN BONDING ON MOLECULAR ELECTROSTATIC POTENTIAL
	M. Dominic Ryan

5.  COMPETING INTRA- AND INTERMOLECULAR HYDROGEN BONDS FOR ORGANIC SOLUTES IN 
    AQUEOUS SOLUTION
	Peter I. Nagy, Graham J. Durant, Douglas A. Smith

Theoretical Methods and Graphical Analysis

6.  ENERGETICS AND STRUCTURE IN MODEL NEUTRAL, ANIONIC, AND CATIONIC HYDROGEN-
    BONDED COMPLEXES: COMBINED AB INITIO SCF/MP2 SUPERMOLECUALR, DENSITY
    FUNCTIONAL, AND MOLECULAR MECHANICS INVESTIGATION
	Nohad Gresh, Martin Leboeuf, Dennis Salahub

7.  SAM1: GENERAL DESCRIPTION AND PERFORMANCE EVALUATION FOR HYDROGEN
    BONDS
	Andrew J. Holder and Earl M. Evleth

8.  SEARCH FOR ANALYTICAL FUNCTIONS TO SIMULATE PROTON TRANSFERS IN
    HYDROGEN BONDS
	Steve Scheiner and Xiaofeng Duan

9.  EFFECTIVE FRAGMENT METHOD FOR MODEING INTERMOLECULAR HYDROGEN-BONDING 
    EFFECTS ON QUANTUM MECHANICAL CALCULATIONS
	Jan H. Jensen, Paul N. Day, Mark S. Gordon, Harold Basch, Drora Cohen,
	DAvid R. Barmer, Morris Kraus, and Walter J. Stevens

10. MODELING THE HYDROGEN BOND WITH TRANSFERABLE ATOM EQUIVALENTS
	Curt M. Breneman, Marlon Rhem, Tracy R. Thompson and Mei Hsu Dung

11. ANALYSIS OF HYDROGEN BONDING AND STABILITY OF PROTEIN SECONDARY STRUCTURES 
    IN MOLECULAR DYNAMICS SIMULATION
	S. Vijayakumar, S. Vishveshwara, G. Ravishanker, and D. L. Beveridge

12. UNUSUAL CROSS-STRAND HYDROGEN BONDS IN OLIGOPURINE-OLIGOPYRIMIDINE 
    DUPLEXES: COMPUTER GRAPHICS PRESENTATIONS OF HYDROGEN BONDS IN DNA 
    MOLECULAR DYNAMICS
	Masayuki Shibata and Theresa Julia Zielinski

13. STRIPS: AN ALGORITHM FOR GENERATING TWO-DIMENSIONAL HYDROGE-BOND TOPOLOGY
    DIAGRAMS FOR PROTEINS
	G. Ravishanker, S. Vijayakumar, and D. L. Beveridge

Applications to Molecules and Polymers

14. ROLE OF SPECIFIC INTERMOLECULAR INTERACTIONS IN MODULATING SPECTROSCOPIC
    PROPERTIES OF PHOTOREACTIVE COMPOUNDS BOUND TO PROTEINS
	Marshall G. Cory, Jr., Nigel G. J. Richarsds, and Micheal C. Zerner

15. COMPARISONS OF HYDROGEN BONDING IN SMALL CARBOHYDRATE MOLECULES BY
    DIFFRACTION AND MM3(92) CALCULATIONS
	A. D. French and D. P. Miller

16. ROLE OF NONBONDED INTERACTIONS IN DETERMINING SOLUTION CONFORMATIONS
    OF OLIGOSACCHARIDES
	Robert J. Woods, Bert Fraser-Reid, Raymond A. Dwek, and Christopher
	J. Edge

17. MODELING HYDROGEN BOND ENERGIES IN PSEUDOLADDER POLYMERS BASED ON THE 
    POLYBENZOBISAZOLE BACKBONE
	S. Trohalaki, A. T. Yeates, and D. S. Dudis

18. BOROHYDRIDES AS NOVEL HYDROGEN-BOND ACCEPTORS
	M. A. Zottola, L. G. Pederson, P. Singh, and B. Ramsay-Shaw