Conformational Properties of Macromolecules

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