Conformational Properties of Macromolecules

1st Edition - November 12, 2012
Author: A Hopfinger
Language: English
Paperback ISBN:
9 7 8 - 0 - 1 2 - 4 3 1 6 5 6 - 0
eBook ISBN:
9 7 8 - 0 - 3 2 3 - 1 5 4 5 9 - 8

Conformational Properties of Macromolecules provides information about the molecular parameters and spatial and thermodynamic properties of macromolecules and the application of… Read more

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Conformational Properties of Macromolecules provides information about the molecular parameters and spatial and thermodynamic properties of macromolecules and the application of theoretical conformational energy calculations. The book covers topics such as macromolecular geometry, the classification of macromolecular structure, and the generation of macromolecular conformations and configurations; conformational energies and potential functions, induced dipole and polymer-solvent interactions; and conformational transition in molecules. Also covered are topics such as absorption and optical rotation spectroscopies, epitaxial crystallization of macromolecules, and conformational fluctuation in macromolecules. The text is recommended for structural chemists, X-ray crystallographers, biophysicists, physical chemists, and macromolecular scientists who would like to know more about this particular area of knowledge.

Preface

1 Macromolecular Geometry

I Introduction

II Classification of Macromolecular Structure

III Generation of Macromolecular Conformations and Configurations

References

2 Conformational Energies and Potential Functions

I Introduction

II The Hard Sphere Model

III Nonbonded Potential Functions

IV Electrostatic Energy

V Induced Dipole Interactions

VI Discussion of the Concept of a Dielectric on the Molecular Level

VII Polymer-Solvent Interactions

VIII Semiempirical Quantum Mechanical Calculations

IX Hydrogen Bond Potential Functions

X Bond Angle and Bond Length Distortion Potential Functions

XI Torsional Potential Functions

XII Conformational Entropy

References

3 Accuracy and Refinement of the Potential Functions

I Accuracy of the Classical Potential Energy Functions

II Refinement of Classical Potential Energy Functions

References

4 Conformational Transitions in Macromolecules

I Introduction

II The Cooperative Phenomenon in Macromolecules

III The a-Helix to Random Chain Transition

IV The Poly-L-Proline I-Poly-L-Proline II Transition

V The Collagen-Like Triple Helix-Random Chain Transition

VI Conformational Transition of Poly (Methacrylie Acid) in Aqueous Solution

VII The Polymorphic Phase Transition of Poly(Vinylidene Fluoride)

VIII Solvent-Dependent Conformational Transitions in Proteins

References

5 Applications of Conformational Potential Energy Calculations

I Absorption and Optical Rotation Spectroscopies

II Epitaxial Crystallization of Macromolecules

III NMR and Conformational Analysis

IV Conformational Fluctuations in Macromolecules

V Configurational Properties of Chain-Molecule Fluids

References

Appendix I Empirical Nonbonded Potential Functions between Ions and Atoms in Molecules

References

Appendix II Detailed Balancing Approach to Equilibrium Properties of Linear Chains

I Introduction

II Infinite Homogeneous Chains

III Finite Homogeneous Chains

IV Copolymer Chains

V Summary

References

Author Index

Subject Index