Computational Chemistry

The course comprises computer based calculation within the field of chemistry, and integrates theoretical and practical calculation situations encountered within environmental-, protein- and medicinal chemistry. The students are expected to acquire knowledge of quantum chemistry, molecular mechanics, bioinformatics and the characterization of molecules, and apply methods for the calculations of geometrical and electronic structure of molecules. The course contains both theory and practice regarding crucial concepts within quantum- and molecular mechanics. Central concepts within quantum chemistry will be presented and discussed with a focus on organic molecules. The focus within molecular mechanics will be on its application to proteins and organic molecules. The bioinformatics part concerns the structure and handling of databases containing biological information, protein sequence comparisons, and protein 3D structure comparisons. The theoretical ground work, practical implementations and quality of results will be analyzed and discussed. The calculation-based characterization of molecules links all parts of the course, i.e., quantum, and molecular mechanics and bioinformatics.