Lectures

Shuttle catalysis – a conceptual blueprint for reversible functional group transfer

Discovery and applications of cyclic peptides in drug desig

Title to be announced

Title to be announced

Turning simplicity into complexity by Ni catalysis: From comprehension to prediction

Discovery and applications of cyclic peptides in drug design

Plants as biofactories for producing peptide-based pharmaceuticals

«Plants as biofactories for producing peptide-based pharmaceuticals»

Structure-activity relationship studies of conotoxins: applications in drug design

"Systematic improvement of diffusion Monte Carlo nodal surfaces through multi-determinant trial wavefunctions for molecules and solids"

In the past decade, fixed-node diffusion Monte Carlo using a single determinant Slater-Jastrow trial wavefunction as proven to systematically reproduce (within 0.5-10Kcal/mol) the energies of a wide range of molecules and solids. While it has been demonstrated for molecular systems that the path to chemical accuracy (<1Kcal/mol) can be realized by improving the nodal surface using for example multi-determinant trial wavefunctions generated with MCSCF or Selected CI. Reaching the same level of accuracy for large molecules or solids at the thermodynamic limit has proven harder due to the exponential scaling of these wavefunction generation methods. In this talk, we will present multiple methods to generate multi-Slater determinant trial wavefunctions and compare their accuracy/cost ratio for various sizes of molecules and solids.

Chemical space for drug discovery

Transition Metal Reactivity under Ligand Control

Chemical Structure Elucidation - A journey in NMR, computation and a little (machine?) learning

Montag, 18.02.2019:

• Prof. Dr. Christopher Jaroniec:Molecular Mechanisms of Prion and Amyloid Propagation Explored by Solid-State NMR Spectroscopy
• Prof. Dr. Alexander Barnes: DNP and Electron Decoupling with Pulsed Microwaves and Spinning Spheres for In-cell NMR
• Prof. Dr. Tatyana Polenova: Peering into Structure and Dynamics of Biological Assemblies with Atomic Resolution: An Integrated Approach
• Prof. Dr. Jozef Lewandowski: Structure and Dynamics of Protein Assemblies by NMR

Dienstag, 19.02.2019:

• Prof. Dr. Paul Schanda: From Molecular Structure and Dynamics to Biological Function Using Innovative Integrated NMR Spectroscopy
• Prof. Dr. Guido Pintacuda: Solid-state NMR at 100 kHz MAS: a Revolution through Fast Revolutions
• Prof. Dr. Adam Lange: Developing Solid State NMR as a Versatile Tool for Integrated Structural Biology

Recent Advances in Fragrance Chemistry