The role of ion channels in cell migration, development, tumor cells, pain, anesthesia, diseases of brain, heart and muscles After completion of the course students will have acquired a basic understanding of the molecular mechanisms governing information processing and regulation of fast reactions in biosystems. Students will have been introduced into structure, function and regulation of the most essential membrane proteins involved in generation and processing of electrical signals in receptor- nerve and muscle cells as well as their synaptic connections. Faculty of Chemistry and Biochemistry RUB main campus Knowledge of basic concepts of Physics, physical Chemistry and Biochemistry. Week1: Introduction Week2: followed by Week3 to the Final Week I. Dietzel-Meyer a) 20 b) 5 5 ECTS Indeted for Semester 2 Elective Course: Ion channels in Biomembranes a)Lecture; b) Exercise Written exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_ba_biochemie_05_2019.pdf#page=98

Standard molecular spectroscopy (review and introduction); Ingredients from quantum dynamics; Time-dependent perturbation theory; Molecular systems in the radiation field; Neutron scattering and x-ray diffraction Students acquire advanced knowledge on the advanced theory of theoretical spectroscopy in the realm of biomolecular systems such as biological macromolecules, clusters, liquids, solids and surfaces. The formulea used to extract observables of experimental interest, such as infrared spectra, dynamical and static structure factors, are drived from scratch in full detail such that the students can learn about all underlying approximations and thus limitations with the focus on biomolecular condensed matter systems. Faculty of Chemistry and Biochemistry RUB main campus None Week1: Introduction Week2: followed by Week3 to the Final Week D. Marx 20 5 ECTS Intended for Semester 2 / 4 Every summer semester a) Lecture b) Exercise 30 – 45 min end-of-term oral exam or 2-hour end-of-term written exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_ba_biochemie_05_2019.pdf#page=87

Key enzymes for the transformation/generation of H2, CO2, CO, O2, H2O, CH4 are presented. Based on literature examples, detailed information on how to mimic such enzymes are given. Students acquire a broad overview and in-depth knowledge on mimicking natural enzymes using chemical synthesis. Basic ideas and up-to-date literature examples are presented to show problems and possible solutions on how to active such small molecules. Faculty of Chemistry and Biochemistry Knowledge of basic inorganic coordination chemistry. Week1: Introduction Week2: followed by Week3 to the Final Week U.-P. Apfel 20 5 ECTS Intended for Semester 1,3 Every summer semester Elective Course Offered as file-download in Blackboard for all signed-in participants of this course Written exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_ba_biochemie_05_2019.pdf#page=91

Inter- and intramolecular interactions, protein structures: random coil, alpha-helix, beta-sheet. Methods to unravel secondary, tertiary, and quartery structures and dynamics. Förster resonance energy transfer (FRET), circular dichroic spectroscopy (CD), Infrared and Raman spectroscopies, Scattering methods, Microscopic methods. Students acquire advanced knowledge on experimental methods and their applications in biophysical chemistry with a focus on structure determining methods Faculty of Chemistry and Biochemistry Basic knowledge of physical chemistry Week1: Introduction Week2: followed by Week3 to the Final Week Ebbinghaus, Havenith, Herrmann 30 5 ECTS a) + b) 4 c) 1 Intended for Semester 1,3 Every summer semester Elective Course a)Lecture b) Exercise c) Seminar Written exam and seminar contribution anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_ba_biochemie_05_2019.pdf#page=93

In the context of the specific topics listed below, reference will be made to those basic concepts of previous lectures (Biochemistry I-III) that are considered crucial for an in-depth understanding of the principles of biochemistry. Contents: Cell-cell contacts; Cell-cell adhesion; Voltage-activated ion channels; Presynaptic function and vesicle release; Ligand-activated ion channels; Structure of the synapse; Signal transduction pathways; Receptor protein tyrosine kinases; Signal transduction of cellular survival; Phosphotyrosine phosphatases; Non-receptor ryrosine kinases; Cytokines; Seven-transmembrane receptors/G proteins (GPCRs) Students will gain an overview of the various membrane receptors and ion channels, their structure-function relationships, and the intracellular signal transduction pathways these receptors are connected to. A further focus will be on understanding the interplay between different signal transduction pathways as well as the regulatory principles governing them. Students are supposed to grasp the wide-ranging implications that signal transduction pathways have for cell physiology and the organism as a whole. Furthermore, students are expected to learn and understand basic concepts in biochemistry. Faculty of Chemistry and Biochemistry RUB main campus Familiarity with the contents of the Bachelor studies course lectures Biochemistry 0, I, II, and III. Week1: Introduction Week2: followed by Week3 to the Final Week Michael Hollmann, Rolf Heumann 45 7 ECTS MA 1st year (2nd Semester) Every summer semester Note-taking during lectures is encouraged. Independent post-preparation of module contents as well as independent consultation of course material is recommended to prepare for the exam. Passing the written end-of-term exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_ba_biochemie_05_2019.pdf#page=71

Fundamentals of DFT; Summary of basic quantum mechanics, historic origin of DFT; Properties of reciprocal space, Bloch theorem, periodic boundary conditions, pseudopotentials, the pseudopotential plane-wave method, k-points, slab calculations for surfaces, comparison of cluster vs. slab models; Local basis sets: GTOs, STOs, NAOs. Discussion of different DFT codes; Spin-density-functional theory, determination of molecular structures, lattice constants of crystals, forces and stress, binding energies, adsorption energies, surface energies, relaxation and reconstruction of surfaces, band structure, density of states; Advanced plane wave-based DFT methods: APW, LAPW, PAW: Ab initio thermodynamics, surface phase diagrams; Multiplet problem of DFT, convergence problems. Students acquire advanced knowledge on the basis of density-functional theory and the basics of solid state chemistry and physics. In addition, practical applications are discussed in detail, e.g. the calculation of various physical properties such as binding energies, adsorption energies, band structures, density of states, and vibrational frequencies. Different approaches to address non-periodic molecular and periodic systems are compared, and technical details of different implementations of DFT in current computer codes are introduced. Faculty of Chemistry and Biochemistry None Week1: Introduction Week2: followed by Week3 to the Final Week J. Behler, D. Marx 20 5 ECTS Intended for Semester 2 / 4 Every summer semester Elective Course a) Lecture b) Exercise (in the form of a 1-week practical compact course) 30 – 45 min end-of-term oral exam or 2-hour end-of-term written exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_ba_biochemie_05_2019.pdf#page=76

Many-electron wavefunctions; Second quantization. Self-consistent field (SCF) and multiconfigurational self-consistent field (MCSCF) methods; CASSCF; RASSCF; choice and validation of active spaces. Multireference correlation methods: multireference perturbation theory, CASPT(2); multireference CI, externally and internally contracted variants. Coupled Cluster methods: exponential wavefunction ansatz, projected Schrödinger equation, standard models, perturbative triples correction, CCSD(T). Explicitly-correlated F12 methods: static and dynamic correlation, geminals, MPn-F12 and CC-F12 methods. Efficient methods for large systems, integral screening and approximations. Students acquire a overview on electronic and molecular structure theory and quantum chemical methods and how these methods can be applied to solve problems in structure determination, thermochemistry, and spectroscopy. Furthermore they will learn how to judge the accuracy and reliability of methods and how to analyse of electronic and molecular structure calculations. Faculty of Chemistry and Biochemistry RUB main campus Knowledge of basic molecular quantum mechanics Week1: Introduction Week2: followed by Week3 to the Final Week C. Hättig a) 10; b) 10 5 ECTS Intended for Semester 2,4 Every summer semester Elective Course a) Lecture b) Exercise Oral exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_ba_biochemie_05_2019.pdf#page=80

Short overview of the chemical business; Introduction into innovation management and new product development in chemical industry; Short overview of project management; A recapitulation of mixed phase thermodynamics with focus on gases and liquids is given; Group contribution methods commonly used in process sythesis are briefly introduced; the semiempirical COSMO-RS approach is derived and its use and limitations are illustrated; Gibbs ensemble Monte Carlo and molecular dynamics methods using empirical force fields for calculation of industrial relevant phase diagrams are illustrated; Calculations of thermodynamical properties of gas-phase reactions with emphasis of highly accurate ab initio methods are reviewed; Generic aspects of catalysis are recapitulated; Short overview of important homogeneously catalysed reactions in chemical industry is given; the formulation of the system of differential equations describing the microkinetics of A catalytic cycle based on the Christiansen formalism is introduced; Selected examples of computational chemistry research projects on homogeneous catalysis are discussed. Students become aquainted with various theoretical tools used within projects for process development. Essential contributions of computational chemistry are in the field of chemical and physical properties of complex systems, in development and understanding of reaction mechanism, and in microkinetic modelling. Faculty of Chemistry and Biochemistry RUB main campus None Week1: Introduction Week2: followed by Week3 to the Final Week R. Franke 20 5 ECTS Intended for Semester 4, 6 Every summer semester Elective Course a) Lecture b) Exercise 30 – 45 min end-of-term oral exam or 2-hour end-of-term written exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_ba_biochemie_05_2019.pdf#page=83

Classical QSARs in rational drug design: MLR, PCR (Hansch, Free-Wilson, LFER), Partial least squares, Advances methods: 3D-QSAR(CoMFA, WAVE3D), ANN, SVM, Fuzzy Logic, Protein modeling, Design of experiments Students acquire a broad overview upon computational techniques applied in drug design Faculty of Chemistry and Biochemistry RUB main campus Knowledge acquired in Computational Chemistry I Week1: Introduction Week2: followed by Week3 to the Final Week M. Schindler 10 5 ECTS Intended for Semester 2,4 Every summer semester Elective Course a) Lecture b) Exercise Oral examination anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_ba_biochemie_05_2019.pdf#page=86

Density-Functional Theory Calculations for Molecules, Solids and Surfaces. Practical applications will be discussed in detail, e.g. the calculation of various physical properties such as binding energies, adsorption energies, band structures, density of states, and vibrational frequencies. Different approaches to address non-periodic molecular and periodic systems will be compared, and technical details of different implementations of DFT in current computer codes introduced. Students acquire advanced knowledge on the basis of density-functional theory and the basics of solid state chemistry and physics. Faculty of Chemistry and Biochemistry RUB main campus None Week1: Introduction Week2: followed by Week3 to the Final Week J. Behler, D. Marx ~ 20 5 ECTS Intended for Semester 2 / 4 Lecture and exercise (in the form of a 1-week practical compact course) Every summer semester 30 – 45 min end-of-term oral exam or 2-hour end-of-term written exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=175

Applications in Process Development. Essential contributions of computational chemistry are in the field of chemical and physical properties of complex systems, in development and understanding of reaction mechanism, and in microkinetic modelling. Important issues in industrial research are the timelines of projects. These and the inherent limitations of methods determine the milestone plans of industrial computational chemistry projects. Students become aquainted with various theoretical tools used within projects for process development. Faculty of Chemistry and Biochemistry RUB main campus None Week1: Introduction Week2: followed by Week3 to the Final Week R. Franke ~ 20 5 ECTS Intended for Semester 4 / 6 Lecture and exercise Every summer semester 30 – 45 min end-of-term oral exam or 2-hour end-of-term written exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=179

Electronic and molecular structure theory, quantum chemical methods and applications Students acquire a overview on electronic and molecular structure theory and quantum chemical methods and how these methods can be applied to solve problems in structure determination, thermochemistry, and spectroscopy. Furthermore students will learn how to judge the accuracy and reliability of methods and how to analyse electronic and molecular structure calculations. Faculty of Chemistry and Biochemistry RUB main campus Knowledge of basic molecular quantum mechanics Week1: Introduction Week2: followed by Week3 to the Final Week C Hättig ~ 10 5 ECTS Intended for Semester 2 / 4 Lecture and exercise Every summer semester Oral exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=181