Conformation of Carbohydrates

Preface, Chapter 1. CONFIGURATION OF MONOSACCHARIDES, 1.1. INTRODUCTION, 1.2. CLASSIFICATION, 1.3. SIMPLE MONOSACCHARIDES, 1.4. FISCHER PROJECTION FORMULAE, 1.5. CAHN-INGOLD-PRELOG SYSTEM OF NOTATION FOR CHIRAL CENTERS, 1.6. DERIVATION OF MONOSACCHARIDES FROM TRIOSES, 1.7. ANOMERIC FORMS OF SUGARS, 1.8. PYRANOSE FORM OF MONOSACCHARIDES, 1.9. SIMILARITIES BETWEEN MONOSACCHARIDES, 1.10. FURANOSE FORM OF MONOSACCHARIDES, 1.11. DERIVATIVES OF MONOSACCHARIDES, 1.11.1. Deoxy sugars, 1.11.2. Modifications of the hydroxyl groups, 1.11.3. Amino derivatives, 1.11.4. Acid and alcohol derivatives, 1.11.5. Glycosans and anhydro sugars, 1.11.6. Glycosides, 1.11.7. Neuraminic acid, 1.11.8. Muramic acid, 1.12. HIGHER MONOSACCHARIDES, Chapter 2. METHODS OF CONFORMATIONAL ANALYSIS, 2.1. INTRODUCTION, 2.1.1. X-ray crystallography, 2.1.2. Nuclear magnetic resonance spectroscopy, 2.1.3. Resonance energy transfer method, 2.1.4. Other spectroscopic methods, 2.2. COMPUTATIONAL METHODS, 2.2.1. Quantum chemical methods, 2.2.1.1. Ab initio Hartree-Fock methods, 2.2.1.2. Semi-empirical methods, 2.2.2. Empirical methods, 2.2.2.1. Contact criteria, 2.2.22. Potential energy functions, 2.2.2.3. Van der Waals`s interactions, 2.2.2.4. Electrostatic interactions, 2.22.5. Hydrogen bond interactions, 2.2.2.6. Torsional energy, 2.22.7. Bond length deformation, 2.2.2.8. Bond angle deformation, 2.2.2.9. Exo-anomeric effect, 2.2.2.10. Improper torsional term, 2.2.3. Energy minimization, 2.2.4. Simulation methods, 2.2.4.1. Molecular dynamics simulations, 2.2.4.2. Simulated annealing, 2.2.4.3. Monte Carlo simulations, 2.2.4.4. Free energy simulations, 2.2.5. Effect of solvent, 2.2.6. Force fields, 2.2.6.1. PEFAC2, 2.2.6.2. PEF91L, 2.2.6.3. MM2CARB, 2.2.6.4. Modification of CHARMM, 2.2.6.5. CHEAT95, 22.6.6. Modification of Tripos force field, 22.6.7. Modifications of AMBER, 2.2.6.8. GLYCAM_93, Chapter 3. CONFORMATION OF MONOSACCHARIDES, 3.1. INTRODUCTION, 3.2. THEORETICAL METHODS, 3.2.1. Hassel-Ottar scheme,