Computational Biochemistry and Biophysics

Computational methods: atomistic models and force fields dynamics methods conformational analysis treatment of long-range forces and potential internal co-ordinate simulation method implicit solvent models normal mode analysis of biological molecules free energy calculations reaction rates and transition pathways computer simulation of biochemical reactions with QM-MM methods. Experimental data analysis: X-ray and neutron scattering as probes of the dynamics of biological molecules applications of molecular modelling in NMR structure determination. Modelling and design: comparative protein structure modelling Bayesian statistics in molecular and structural biology. Computer-aided drug design. Advanced applications: protein folding simulations of electron transfer proteins the RISM-SCF/MCSCF approach for the chemical processes in solutions nucleic acids simulations membrane simulations. Appendix: useful Web sites.