Quantum Mechanical Simulation Methods for Studying Biological Systems

Lecture 1 Density functional theory.- Lecture 2 Practical density functional approaches in chemistry and biochemistry.- Lecture 3 A quantum chemical view of the initial photochemical event in photosynthesis.- Lecture 4 Curve crossing in a protein: coupling of the elementary quantum process to motions of the protein.- Lecture 5 Quantum-classical molecular dynamics. Models and applications.- Lecture 6 Quantum dynamics simulation of a small quantum system embedded in a classical environment.- Lecture 7 A tubular view of electron transfer in azurin.- Lecture 8 Biological electron transfer: measurement, mechanism, engineering requirements.- Lecture 9 The photodetachment of an electron from a chloride ion in water studied by quantum molecular dynamics simulation.- Lecture 10 Quantum chemistry of in situ retinal: study of the spectral properties and dark adaptation of Bacteriorhodopsin.- Lecture 11 Towards an understanding of quantum factors in small ligand geminate recombination to heure proteins.- Lecture 12 A parallel direct SCF method for large molecular systems.- Lecture 13 Multigrid electrostatic computations in density functional theory.- Lecture 14 Symmetry-oriented research of polymers PC program POLSym and DNA.