Ebook: Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry : October 12–13, 1987

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Content:
Front Matter....Pages i-vi
Preface....Pages 1-2
Welcome Address....Pages 3-3
The Why’s of this Workshop....Pages 5-11
Development of potential energy functions for use in conformational analysis....Pages 13-29
Theoretical Studies of the Energetics and Dynamics of the Aqueous and Ionic Environment about Proteins: Crystals of Streptomyces Griseus Protease A....Pages 31-32
Bond lengths in transition structures and intermediates of cycloaddition reactions....Pages 33-44
Some Aspects of Computational Polymer Quantum Chemistry....Pages 45-77
Ab Initio Configuration Interaction Study of Electronic and Geometric Structure of Alkali Metal Clusters....Pages 79-91
“WIZARD: Artificial Intelligence and Conformational Analysis”....Pages 93-107
State of the Art in Vibrational Dynamics of Large Molecules....Pages 109-117
Density functional theory and first-principles pseudopotentials: two important tools in solid-state theory....Pages 119-160
Autodeductive Modeling and Optimization in Chemometrics....Pages 161-177
Statistical Distribution of Molecular Conformations and Its Application in QSAR Research....Pages 179-191
Molecular Chain Flexibility and Phase Transitions in Polymers....Pages 193-211
General Aspects of Computer-Aided Synthesis Planning....Pages 213-226
Detection and Structural Description of the Deepest Minima in a Potential Energy Hypersurface....Pages 227-243
Monte Carlo Simulation of the Solvation of a Ribonucleotide....Pages 245-249
Round Table Discussion on The Organization of a Molecular Modeling Group in a Chemical Industry....Pages 251-263
Back Matter....Pages 265-265

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Content:
Front Matter....Pages i-vi
Preface....Pages 1-2
Welcome Address....Pages 3-3
The Why’s of this Workshop....Pages 5-11
Development of potential energy functions for use in conformational analysis....Pages 13-29
Theoretical Studies of the Energetics and Dynamics of the Aqueous and Ionic Environment about Proteins: Crystals of Streptomyces Griseus Protease A....Pages 31-32
Bond lengths in transition structures and intermediates of cycloaddition reactions....Pages 33-44
Some Aspects of Computational Polymer Quantum Chemistry....Pages 45-77
Ab Initio Configuration Interaction Study of Electronic and Geometric Structure of Alkali Metal Clusters....Pages 79-91
“WIZARD: Artificial Intelligence and Conformational Analysis”....Pages 93-107
State of the Art in Vibrational Dynamics of Large Molecules....Pages 109-117
Density functional theory and first-principles pseudopotentials: two important tools in solid-state theory....Pages 119-160
Autodeductive Modeling and Optimization in Chemometrics....Pages 161-177
Statistical Distribution of Molecular Conformations and Its Application in QSAR Research....Pages 179-191
Molecular Chain Flexibility and Phase Transitions in Polymers....Pages 193-211
General Aspects of Computer-Aided Synthesis Planning....Pages 213-226
Detection and Structural Description of the Deepest Minima in a Potential Energy Hypersurface....Pages 227-243
Monte Carlo Simulation of the Solvation of a Ribonucleotide....Pages 245-249
Round Table Discussion on The Organization of a Molecular Modeling Group in a Chemical Industry....Pages 251-263
Back Matter....Pages 265-265
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