Modeling the hydrogen bond : 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 /
| Corporate Authors: | , |
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| Other Authors: | |
| Format: | eBook |
| Language: | English |
| Published: |
Washington, DC :
American Chemical Society,
1994.
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| Series: | ACS symposium series ;
569. |
| Subjects: | |
| Online Access: | Connect to the full text of this electronic book |
Table of Contents:
- 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].