"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."

Distributed in print by Oxford University Press.

Description based on publisher-supplied information and home-page.

Original

Original

Online version

ACS symposium series, 569

A Brief History of the Hydrogen Bond / Smith, Douglas A., Current address: Concurrent Technologies Corporation, 1450 Scalp Avenue, Johnstown, PA 15904 / http://dx.doi.org/10.1021/bk-1994-0569.ch001

Computation of Intermolecular Interactions with a Combined Quantum Mechanical and Classical Approach / Gao, Jiali / http://dx.doi.org/10.1021/bk-1994-0569.ch002

Inclusion of Explicit Solvent Molecules in a Self-Consistent-Reaction Field Model of Solvation / Keith, T. A.; Frisch, M. J. / http://dx.doi.org/10.1021/bk-1994-0569.ch003

Effect of Hydrogen Bonding on Molecular Electrostatic Potential / Ryan, M. Dominic / http://dx.doi.org/10.1021/bk-1994-0569.ch004

Competing Intra- and Intermolecular Hydrogen Bonds for Organic Solutes in Aqueous Solution / Nagy, Peter I., Center for Drug Design and Development, Department of Medicinal and Biological Chemistry, University of Toledo, Toledo, OH 43606; Durant, Graham J., Center for Drug Design and Development, Department of Medicinal and Biological Chemistry, University of Toledo, Toledo, OH 43606, Cambridge Neuroscience, Cambridge, MA 02139; Smith, Douglas A., Center for Drug Design and Development, Department of Medicinal and Biological Chemistry, University of Toledo, Toledo, OH 43606, Department of Chemistry, University of Toledo, Toledo, OH 43606, Current address: Concurrent Technologies Corporation, 1450 Scalp Avenue, Johnstown, PA 15904 / http://dx.doi.org/10.1021/bk-1994-0569.ch005

Energetics and Structure in Model Neutral, Anionic, and Cationic Hydrogen-Bonded Complexes: Combined Ab Initio SCF/MP2 Supermolecular, Density Functional, and Molecular Mechanics Investigation / Gresh, Nohad, Laboratoire de Biochimie Théorique, Institut de Biologie Physicochimique, 13, rue Pierre et Marie Curie, Paris 75005, France, Current Address: Laboratoire de Pharmacochimie Moléculaire et Structurale, Faculté de Pharmacie, 4, Avenue de l'Observatoire, 75270 Paris, France; Leboeuf, Martin, CERCA (Centre de Recherche en Calcul Appliqué), 5160 Boulevard Décarie, Montréal, Québec H3X 2H9, Canada, Département de Chimie, Université de Montréal, C.P. 6128, Succ. A, Montréal, Québec H3C 3J7, Canada; Salahub, Dennis, CERCA (Centre de Recherche en Calcul Appliqué), 5160 Boulevard Décarie, Montréal, Québec H3X 2H9, Canada, Département de Chimie, Université de Montréal, C.P. 6128, Succ. A, Montréal, Québec H3C 3J7, Canada / http://dx.doi.org/10.1021/bk-1994-0569.ch006

SAM1: General Description and Performance Evaluation for Hydrogen Bonds / Holder, Andrew J., University of Missouri-Kansas City, Department of Chemistry, Kansas City, MO 64110; Evleth, Earl M., Dynamique des Interactions Moléculaires, Université Pierre et Marie Curie, 4 Place Jussieu, Tour 22, Paris 75240, France / http://dx.doi.org/10.1021/bk-1994-0569.ch007

Search for Analytical Functions To Simulate Proton Transfers in Hydrogen Bonds / Scheiner, Steve; Duan, Xiaofeng / http://dx.doi.org/10.1021/bk-1994-0569.ch008

Effective Fragment Method for Modeling Intermolecular Hydrogen-Bonding Effects on Quantum Mechanical Calculations / Jensen, Jan H., Department of Chemistry, Iowa State University, Ames, IA 50011; Day, Paul N., Department of Chemistry, Iowa State University, Ames, IA 50011, Current address: WL/MLPJ Building 651, 3005 P Street, Suite 1, Wright-Patterson Air Force Base, OH 45433; Gordon, Mark S., Department of Chemistry, Iowa State University, Ames, IA 50011; Basch, Harold, Department of Chemistry, Bar Ilan University, Ramat Gan 52100, Israel; Cohen, Drora, Department of Chemistry, Bar Ilan University, Ramat Gan 52100, Israel; Garmer, David R., Center for Advanced Research in Biotechnology, National Institute of Standards and Technology, 9600 Gudelsky Drive, Rockville, MD 20850, Current address: Department of Physiology and Biophysics, Mount Sinai Medical Center, New York, NY 10029; Kraus, Morris, Center for Advanced Research in Biotechnology, National Institute of Standards and Technology, 9600 Gudelsky Drive, Rockville, MD 20850; Stevens, Walter J., Center for Advanced Research in Biotechnology, National Institute of Standards and Technology, 9600 Gudelsky Drive, Rockville, MD 20850 / http://dx.doi.org/10.1021/bk-1994-0569.ch009

Modeling the Hydrogen Bond with Transferable Atom Equivalents / Breneman, Curt M.; Rhem, Marlon; Thompson, Tracy R.; Dung, Mei Hsu / http://dx.doi.org/10.1021/bk-1994-0569.ch010

Analysis of Hydrogen Bonding and Stability of Protein Secondary Structures in Molecular Dynamics Simulation / Vijayakumar, S., Department of Chemistry, Wesleyan University, Middletown, CT 06459; Vishveshwara, S., Molecular Biophysics Unit, Indian Institute of Science, Bangalore 560 012, India; Ravishanker, G., Department of Chemistry, Wesleyan University, Middletown, CT 06459; Beveridge, D. L., Department of Chemistry, Wesleyan University, Middletown, CT 06459 / http://dx.doi.org/10.1021/bk-1994-0569.ch011

Unusual Cross-Strand Hydrogen Bonds in Oligopurine · Oligopyrimidine Duplexes: Computer Graphics Presentations of Hydrogen Bonds in DNA Molecular Dynamics Simulation / Shibata, Masayuki, Department of Biophysics, Roswell Park Cancer Institute, Elm and Carlton Streets, Buffalo, NY 14263; Zielinski, Theresa Julia, Department of Chemistry, Niagara University, Niagara University, NY 14109 / http://dx.doi.org/10.1021/bk-1994-0569.ch012

STRIPS: An Algorithm for Generating Two-Dimensional Hydrogen-Bond Topology Diagrams for Proteins / Ravishanker, G.; Vijayakumar, S.; Beveridge, D. L. / http://dx.doi.org/10.1021/bk-1994-0569.ch013

Role of Specific Intermolecular Interactions in Modulating Spectroscopic Properties of Photoreactive Compounds Bound to Proteins / Cory, Marshall G.; Richards, Nigel G. J.; Zerner, Michael C. / http://dx.doi.org/10.1021/bk-1994-0569.ch014

Comparisons of Hydrogen Bonding in Small Carbohydrate Molecules by Diffraction and MM3(92) Calculations / French, A. D., U.S. Department of Agriculture, P.O. Box 19687, New Orleans, LA 70179; Miller, D. P., D. P. M. Consulting, P.O. Box 423, Waveland, MS 39576 / http://dx.doi.org/10.1021/bk-1994-0569.ch015

Role of Nonbonded Interactions in Determining Solution Conformations of Oligosaccharides / Woods, Robert J., Glycobiology Institute, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, England; Fraser-Reid, Bert, Department of Chemistry, Paul M. Gross Chemical Laboratory, Duke University, Durham, NC 27706; Dwek, Raymond A., Glycobiology Institute, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, England; Edge, Christopher J., Glycobiology Institute, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, England / http://dx.doi.org/10.1021/bk-1994-0569.ch016

Modeling Hydrogen Bond Energies in Pseudoladder Polymers Based on the Polybenzobisazole Backbone / Trohalaki, S., AdTech Systems Research Inc., 1342 North Fairfield Road, Dayton, OH 45432-2698; Yeates, A. T., Wright Laboratory, Materials Directorate, Wright-Patterson Air Force Base, OH 45433-7750; Dudis, D. S., Wright Laboratory, Materials Directorate, Wright-Patterson Air Force Base, OH 45433-7750 / http://dx.doi.org/10.1021/bk-1994-0569.ch017

Borohydrides as Novel Hydrogen-Bond Acceptors / Zottola, M. A., Department of Chemistry, Duke University, Durham, NC 27705; Pedersen, L. G., Department of Chemistry, University of North Carolina-Chapel Hill, Chapel Hill, NC 27599; Singh, P., Department of Chemistry, North Carolina State University, Raleigh, NC 27695; Ramsay-Shaw, B., Department of Chemistry, Duke University, Durham, NC 27705 / http://dx.doi.org/10.1021/bk-1994-0569.ch018

Hydrogen bonding > Simulation methods.

Hydrogen bonding > Computer simulation.

Hydrogen bonding > Research > History.

Solvation > Computer simulation.

Electrostatics > Molecular aspects.

Solution (Chemistry) > Molecular aspects.

Hydrogen-ion concentration > Structure.

Hydrogen-ion concentration > Mechanism of action.

Proton transfer reactions > Computer simulation.

Intermolecular forces > Computer simulation.

Charge exchange > Computer simulation.

Proteins > Structure > Stability.

Molecular dynamics > Computer simulation.

DNA > Computer simulation.

Topological dynamics > Computer simulation.

Electrooptics > Properties.

Carbohydrates > Molecular aspects > Analysis > Methodology.

Oligosaccharides > Solubility > Properties.

Polymers > Molecular aspects > Analysis > Methodology.

Boron compounds > Properties.

Hydrogen Bonding.

Models, Molecular.

Hydrogen - history.

Quantum Theory.

Solvents - chemistry.

Static Electricity.

Solutions - chemistry.

Molecular Structure.

Molecular Dynamics Simulation.

Hydrogen - analysis.

Purines - chemistry.

Pyrimidines - chemistry.

Computer Graphics.

DNA - chemistry.

Algorithms.

Proteins - chemistry.

Spectrum Analysis.

Carbohydrates - analysis.

Oligosaccharides - chemistry.

Polymers - chemistry.

Borohydrides - chemistry.

American Chemical Society. Division of Computers in Chemistry, sponsoring body.

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