Natural Sciences
Life Sciences
Scientific Computing
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Category:
Natural Sciences

Lecturer:
Dr. Alexander Schug, NIC Research Group Computational Structural Biology, Juelich Supercomputing Centre (JSC), Institute for Advanced Simulation (IAS), Forschungszentrum Jülich GmbH, Jülich

Place:
MPImF, Seminar room C, 1st floor, Jahnstr. 29

Host:
PD Dr. Jochen Reinstein

Description:
Exploring the interrelationship of structure and function is crucial for the understanding of molecular life. Yet despite significant progress of experimental methods, full characterization of functional cycles for proteins and RNA remains an ongoing challenge. Biomolecular simulations offer a complementary option to experiments. One can use such simulations akin to an atomically resolved microscope to gain insight into the dynamical motion of biomolecules. It is also possible to include additional information as constraints into such simulations. The increasingly ubiquitous availability of sequential information and novel statistical analysis has allowed to trace the co-evolution of residues [1], which can be exploited in structure prediction tools and is, e.g., sufficient for the blind prediction of proteins and RNA [2]. Similarly, one can use low-resolution experimental information such as SAXS data to model suitable biomolecular conformations [submitted] or compare data from simulations directly against experimental measurements such as smFRET data [3]. References [1 ] Weigt M et al., Proc Nat Acad Sci USA (2009) 106, 67-72; Schug A et al., Proc Nat Acad Sci USA (2009); F. Morcos et al., Proc Nat Acad Sci (2011) 108, E1293-E1301; [2 ] Dago A et al., Proc Nat Acad Sci USA (2012), 109: E1733-42; E. De Leonardis et al., Nucleic acids research (2015); M. Figliuzzi et al., MBE (2016); G. Uguzzoni et al., Proc Nat Acad Sci USA (2017) [3] I . Reinartz et al., J Chem Phys (2018)

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