Topic 1: An introduction to current methods in computational chemistry and molecular modelling
• Background on theoretical and computational methods used in chemistry. • Capabilities, limitations, and reliability of various computer-based methods such as force field, first-principles calculation, and machine learning • Concepts of potential energy surface, optimization, transition state searches, and molecular dynamics (linking to topics 3 and 4) • Choosing proper computational tools for different applications.• Application of computation chemistry in different areas of chemistry including heterogeneous catalysis, material chemistry, surface chemistry, biological chemistry, and drug discovery (link to topic 4)
Topic 2: Polymer Chemistry and Kinetics
Linear polymers and network polymers, examples of synthetic and naturally occurring biopolymers (links to topics 1 and 4) • Polymer nomenclature, polymer size, understanding polymer conformation (links to topic 2) • Uncontrolled polymerization methods, in particular free-radical polymerization (FRP). Understanding factors influencing the polymerization kinetics of FRP and calculation of rate constant, conversion (links to lab experiment) • Principles of GPC and their use in determining molecular weight in polymers and molecular weight distribution. (links to lab experiment) • Concept of polymer gels, comparing natural vs man-made gelling polymers (links to topic 4). Synthesis of polymer gel, characterization, and applications • Controlled radical polymerization chemistry and compare it to conventional uncontrolled free radical polymerization to make polymers, photopolymerization, radical polymerization kinetics, chain transfer and termination processes, degree of polymerization control, and RAFT polymerization techniques.
Topic 3: Nanomaterials, Molecular Self-Assembly and Biomolecules
• Introduction to various classes of ‘larger’ molecules, highlighting nanomaterials, polymers, and biomolecules are much ‘larger’ than classes of molecules taught in previous courses. • Overview of nanostructures and nanomaterials, nomenclature, classification, natural and artificial nanomaterials, Differences between nanomaterials and bulk materials • Properties: particle size, surface area, quantum effects, • Examples of nanomaterials: micelles, synthetic polymers, large biomolecules (links to topics 2 and 4): carbon nanotubes, control of nano architecture, Synthesis – top-down and bottom-up methods, molecular self-assembly • Self-assembled peptide nanomaterials (links to lab experiment) • Potential toxicity and environmental impact from nanoparticles • Biomolecules: Carbohydrates, Amino Acids, Peptides, and Proteins, Molecular Self-Assembly
Topic 4: Biological Chemistry
This topic assumes on a strong understanding of stage 2 organic chemistry, and a high school level understanding of biology. • Classes of biomolecules including proteins, carbohydrates, and nucleic acids. Understanding the organization of these biomolecules from small monomeric units to larger macromolecules (links to topic 2).• The process of turning biomolecular monomers into biopolymers; from amino acids to proteins, simple to complex carbohydrates and nucleotides into nucleic acids.• The flow of information in biological systems according to the central dogma, and the chemical basis of the transfer of this information• Organisation of proteins starting from amino acid building blocks, the structure of α-amino acids, and their zwitterionic nature, isoelectric points, and understanding the importance of amino acid side chains in the formation of peptide secondary structures and protein folding. Primary, secondary, tertiary, and quaternary structures in proteins. posttranslational modifications, and interactions of proteins with small molecules.• Synthetic organic chemistry techniques for polymeric biomolecules including proteins, carbohydrates, and nucleic acids including basics of polysaccharide synthesis, amino acid synthesis, solid phase peptide and nucleic acid synthesis (links to lab experiment).• Understand various examples of self-assembly in biomolecules (links to topic 3)• Characterization and visualisation methods for nucleic acids and proteins, including their 3D structure, through experimental and computational methods.• Biological production and purification methods for biomolecules.• DNA and protein sequencing and structure determination including amino acid analysis, peptide sequencing reactions• Understand enzymes, enzyme mechanisms, and enzyme kinetics (links to lab experiment).