عنوان

Modeling the hydrogen bond /

(Number (ISBN

0841229813

(Number (ISBN

9780841229815

Number

b428697

Title Proper

Modeling the hydrogen bond /

General Material Designation

[Book]

First Statement of Responsibility

Douglas A. Smith, editor

Specific Material Designation and Extent of Item

x, 300 pages :

Other Physical Details

illustrations ;

Dimensions

24 cm

Series Title

ACS symposium series,

Volume Designation

569

ISSN of Series

0097-6156 ;

Text of Note

"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."

Text of Note

Includes bibliographical references and indexes

Text of Note

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]

0

Title

Modeling the hydrogen bond.

Hydrogen bonding-- Simulation methods, Congresses

X500

Number

Edition

Class number

Book number

Smith, Douglas A.,1959-

American Chemical Society., Meeting(206th :1993 :, Chicago, Ill.)

American Chemical Society., Division of Computers in Chemistry

Date of Transaction

20160712060244.0

Electronic name

[Book]

Y