Computational molecular design: Mathematical theory, high performance computing, in vivo experiments
Event details
| Date | 25.05.2016 |
| Hour | 17:00 |
| Speaker | Professor Christof Schütte, Zuse Institute Berlin |
| Location | |
| Category | Conferences - Seminars |
Molecular dynamics and related computational methods enable the description of biological systems with all-atom detail. However, these approaches are limited regarding simulation times and system sizes. A systematic way to bridge the micro-macro scale range between molecular dynamics and experiments is to apply coarse-graining (CG) techniques. We will discuss Markov State Modelling, a CG technique that has attracted a lot of attention in physical chemistry, biophysics, and computational biology in recent years.
First, the key ideas of the mathematical theory and its algorithmic realization will be explained, next we will discuss the question of how to apply it to understanding ligand-receptor binding, and last we will ask whether this may help in designing ligands with prescribed function.
All of this will be illustrated by telling the story of the design process of a pain relief drug without concealing the potential pitfalls and obstacles.
This lecture is the third of a series organized by CECAM (Centre Européen de Calcul Atomique et Moléculaire) to highlight recent progress in several areas of computational science. Our goal is to enhance the opportunities for scientific exchange offered by CECAM’s stimulating workshop and conference program by sharing some of its most exciting topics with the broader EPFL community. To further promote interaction and informal exchange the lecture will be followed by a get-together with refreshments.
Bio: Christof Schuette is a professor in the Mathematics and Computer Science Department at Freie Universitaet Berlin (FU). He holds a diploma in physics from Paderborn University and a Ph.D in mathematics from FU. Since 2008, he is the co-chair of the DFG Research Center MATHEON in Berlin and the head of the Biocomputing Group at FU. His research is on modeling, simulation and optimization in the life sciences with a special focus on stochastic multiscale problems in molecular and systems biology and on information-based medicine. Currently he is the President of Zuse Institute Berlin.
First, the key ideas of the mathematical theory and its algorithmic realization will be explained, next we will discuss the question of how to apply it to understanding ligand-receptor binding, and last we will ask whether this may help in designing ligands with prescribed function.
All of this will be illustrated by telling the story of the design process of a pain relief drug without concealing the potential pitfalls and obstacles.
This lecture is the third of a series organized by CECAM (Centre Européen de Calcul Atomique et Moléculaire) to highlight recent progress in several areas of computational science. Our goal is to enhance the opportunities for scientific exchange offered by CECAM’s stimulating workshop and conference program by sharing some of its most exciting topics with the broader EPFL community. To further promote interaction and informal exchange the lecture will be followed by a get-together with refreshments.
Bio: Christof Schuette is a professor in the Mathematics and Computer Science Department at Freie Universitaet Berlin (FU). He holds a diploma in physics from Paderborn University and a Ph.D in mathematics from FU. Since 2008, he is the co-chair of the DFG Research Center MATHEON in Berlin and the head of the Biocomputing Group at FU. His research is on modeling, simulation and optimization in the life sciences with a special focus on stochastic multiscale problems in molecular and systems biology and on information-based medicine. Currently he is the President of Zuse Institute Berlin.
Practical information
- General public
- Free
Organizer
- Centre Européen de Calcul Atomique et Moléculaire