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Home > Theoretical and Computational Models for Organic Chemistry > Predicting the Three-Dimensional Structure of Proteins by Homology-Based Model Building
Theoretical and Computational Models for Organic Chemistry |
Sebastião J. Formosinho; Imre G. Csizmadia; Luís G. Arnaut
Springer Netherlands
Theoretical and Computational Models for Organic Chemistry
Predicting the Three-Dimensional Structure of Proteins by Homology-Based Model Building
Authors

Gerald M. Maggiora; S. Lakshmi Narasimhan; Cindy A. Granatir; James R. Blinn; Joseph B. Moon

ARI Id

1674219845368_3480679

Access

Not Available Free

Pages

137-158

DOI

10.1007/978-94-011-3584-9_9

Chapter URL

https://rd.springer.com/chapter/10.1007/978-94-011-3584-9_9

Table of Contents of Book
Showing 1 to 20 of 21 entries
Chapters/HeadingsAuthor(s)PagesInfo
Front Matter
i-xviii
Chemistry as an Exact Science
I. G. Csizmadia
1-3
Computational Bottlenecks in Molecular Orbital Calculations
H. Bernhard Schlegel; Michael J. Frisch
5-33
Variational Transition State Theory Calculations of Concerted Hydrogen Atom Tunneling in Water Clusters and Formaldehyde/Water Clusters
Bruce C. Garrett; Carl F. Melius
35-54
Double Many-Body Expansion Potential Energy Surface for O4(3A), Dynamics of the O(3P) + O3(1A1) Reaction, and Second Virial Coefficients of Molecular Oxygen
A. J. C. Varandas; A. A. C. C. Pais
55-78
The Self-Consistent Reaction Field Model for Molecular Computations in Solution
Jean-Louis Rivail; Daniel Rinaldi; Manuel F. Ruiz-Lopez
79-92
New Symmetry Theorems and Similarity Rules for Transition Structures
Paul G Mezey
93-110
A Topological Analysis of Macromolecular Folding Patterns
Gustavo A. Arteca; Paul G Mezey
111-124
Molecular Mechanics
N. L. Allinger
125-135
Predicting the Three-Dimensional Structure of Proteins by Homology-Based Model Building
Gerald M. Maggiora; S. Lakshmi Narasimhan; Cindy A. Granatir; James R. Blinn; Joseph B. Moon
137-158
Understanding Chemical Reactivity Through the Intersecting-State Model
Sebastião J. Formosinho
159-205
The States of an Electron Pair and Photochemical Reactivity
Josef Michl
207-251
Ab-Initio Modelling of Chemical Reactivity Using MC-SCF and VB Methods
Michael A. Robb; F. Bernardi
253-288
The Supra-Supra Mechanism of Forbidden and Allowed Cycloaddition Reactions: An Analysis Using a VB Model
Fernando Bernardi; Massimo Olivucci; Michael A. Robb
289-313
Excited State Proton Transfer Reactions
Noam Agmon
315-334
An Exploratory Study to Correlate Experimental and Theoretical Acidities of Organic Molecules
C. Ögretir; N. Kaniskan
335-353
Molecules with “Volcanic” Ground Hypersurfaces. Structure, Stability and Energetics.
Cleanthes A. Nicolaides; Petros Valtazanos
355-373
Molecular Hydrogen as a Ligand in Transition Metal Complexes
Feliu Maseras; Miquel Duran; Agusti Lledos; Juan Bertran
375-396
Molecular Orbital Studies of Reductive Elimination Reactions
M. J. Calhorda
397-410
Laboratory Projects in Computational Organic Chemistry
G. A. Arteca; A. Bottoni; M. Duran; R. Fausto; M. R. Peterson; H. D. Thomas
411-428
Chapters/HeadingsAuthor(s)PagesInfo
Showing 1 to 20 of 21 entries
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