DATA REPRESENTATION AND DATABASES:
PDB, mmCIF and other formats, structure based databases for proteins and nucleic acids. Comparative features-the CATH domain structure Database, Protein structure evolution and the SCOP Database.
DATA INTEGRITY AND COMPARATIVE FEATURES:
Structural Quality Assurance, Structure Comparison and Alignment.Structure and Functional Assignment-Identifying Structural Domains in Proteins, Inferring Protein Function from Structure.
BIOMOLECULES INTERACTIONS:
Electrostatic interactions, Prediction of Protein- protein interactions, Prediction of Protein- nucleic acid interactions, Docking Methods: Introduction, Docking and scoring, Application in the drug design
STRUCTURAL MODELING:
Scoring functions: forcefields, surface area based functions, knowledge based potentials, searching procedures: grid based, stochastic methods, building complete protein structures using homologymodeling, fold recognition, Ab initio methods, Analysis of Folds acids, industrial oils, flavonoids etc. Basic aspects of Food & Nutrition. Discussion of case studies for addressing health and malnutrition, via agri BT.
STRUCTURAL VALIDATIONAND APPLICATION :
Validation: CASP and CAFASP experiments and their findings, Structural bioinformatics in drug design: Modern drug discovery, Drug target, Lead identification, Lead Optimization.