Thomas Keal is a Principal Scientist in the Computational Chemistry Group at STFC Daresbury Laboratory and Honorary Professor at the UCL Department of Chemistry, UK. His research interests are in multiscale QM/MM methods and their application to problems in biomolecular and materials modelling. He completed his PhD in 2005 in the group of David Tozer at Durham University, focussing on the development of new exchange-correlation functionals for density functional theory. He then moved to a postdoctoral position in the group of Walter Thiel in Mülheim an der Ruhr, Germany, working on methods for excited state optimisation and dynamics of biomolecules. He joined Paul Sherwood’s group at Daresbury in 2008 to continue work on methods development in the ChemShell QM/MM software package, and now leads the team developing ChemShell, which is widely used in the investigation of biomolecular reaction mechanisms.

• Part 1: Introduction to Biomolecular Simulation Methods1. Molecular Dynamics with Biomolecular Force Fields2. Free Energy Calculations3. Enhanced Sampling Methods4. Density Functional Theory and Ab Initio Molecular Dynamics5. QM/MM Methods6. Coarse Graining methods7. Machine learning methods for biomolecules8. The use of experimental data in biomolecular simulationsPart 2: Applications of Biomolecular Modelling9. Protein-Ligand Interactions10. Membrane proteins11. Glycans and Glycoproteins12. Intrinsically disordered proteins13. Enzymatic reactivity14. Nucleic acids15. Macromolecular complexes16. Photochemistry of biomolecules17. Biological membranes18. Biomaterials19. Drug Design and Development20. Computational Virology

Thomas Keal is a Principal Scientist in the Computational Chemistry Group at STFC Daresbury Laboratory and Honorary Professor at the UCL Department of Chemistry, UK. His research interests are in multiscale QM/MM methods and their application to problems in biomolecular and materials modelling. He completed his PhD in 2005 in the group of David Tozer at Durham University, focussing on the development of new exchange-correlation functionals for density functional theory. He then moved to a postdoctoral position in the group of Walter Thiel in Mülheim an der Ruhr, Germany, working on methods for excited state optimisation and dynamics of biomolecules. He joined Paul Sherwood’s group at Daresbury in 2008 to continue work on methods development in the ChemShell QM/MM software package, and now leads the team developing ChemShell, which is widely used in the investigation of biomolecular reaction mechanisms.

• Part 1: Introduction to Biomolecular Simulation Methods1. Molecular Dynamics with Biomolecular Force Fields2. Free Energy Calculations3. Enhanced Sampling Methods4. Density Functional Theory and Ab Initio Molecular Dynamics5. QM/MM Methods6. Coarse Graining methods7. Machine learning methods for biomolecules8. The use of experimental data in biomolecular simulationsPart 2: Applications of Biomolecular Modelling9. Protein-Ligand Interactions10. Membrane proteins11. Glycans and Glycoproteins12. Intrinsically disordered proteins13. Enzymatic reactivity14. Nucleic acids15. Macromolecular complexes16. Photochemistry of biomolecules17. Biological membranes18. Biomaterials19. Drug Design and Development20. Computational Virology