Conformation of Carbohydrates

Vallurupalli S. R. Rao is a Visiting Scientist in the Structural Glycobiology Section of the Laboratory of Experimental and Computational Biology at the National Cancer Institute, NIH, USA, and was formerly Professor and Chairman of the Molecular Biophysics Unit, Indian Institute of Science, Bangalore. Professor Rao is an elected fellow of the Indian Academy of Sciences and the Indian National Science Academy, a member of the editorial board of the International Journal of Carbohydrate Polymers, and has been an invited speaker at several international and national meetings., Pradman K. Qasba is head of the Structural Glycobiology Section of the Laboratory of Experimental and Computational Biology at the National Cancer Institute, NIH, USA. He received his Ph.D. degree in Pharmaceutical Synthetic Chemistry from Munich University, Germany, in 1965. He is currently investigating Golgi glycosyltransferases structure-function relationships, conformational preferences of their oligosaccharide substrates and sugar induced protein-protein interactions., Petety V. Balaji is currently Assistant Professor at the Biotechnology Center, Indian Institute of Technology, Bombay, India. After receiving his Ph.D. in 1991 he was a postdoctoral fellow in the Structural Glycobiology Section of the Laboratory of Experimental and Computational Biology at the National Cancer Institute, NIH, USA, where he carried out conformational analysis of N-linked oligosaccharides and structure and function studies of Golgi glycosyltransferases., Rengaswami Chandrasekaran is Professor of Structural Biochemistry in the Whistler Center for Carbohydrate Research and Department of Food Science, Purdue University, USA. Trained as an X-ray crystallographer, he earned his Ph.D. from the University of Madras, India. His research activities entail the study of the structure-function relationships in biopolymers elucidated by X-ray diffraction and computer modeling techniques. He has edited several books, authore

• 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,