VSR-Seminar mit zwei Vorträgen
Vortrag 1: Atomistic movie of pH-dependent membrane pore formation: towards rational design of pore-forming peptides for drug delivery
Referentin: Prof. Ana-Nicoleta Bondar, Institute for Computational Biomedicine (IAS-5/INM-9), Forschungszentrum Jülich; University of Bucharest, Faculty of Physics
Peptides that form stable macromolecular membrane pores in a pH-dependent manner are of direct interest to deliver cargo to cell compartments with acidic pH, or to cells with an acidic local environment – such as cancer cells. The JURECA project pHDpores, ‘The molecular mechanism of pH-dependent membrane protein insertion’, aims to decipher the reaction mechanism of pore formation peptides known as pH-dependent Delivery Peptides, pHD. The project is pursued together with Prof. Paolo Carloni and Dr. Emiliano Ippoliti (Forschungszentrum Jülich, Institute for Computational Biomedicine), and with external collaborators Prof. William C. Wimley (Tulane University) and Prof. Kalina Hristova (Johns Hopkins University) – who have developed the pHD peptide series using combinatorial chemistry and high-throughput screening. The VSR seminar will introduce the simulation models used for the pHD peptide pores, the computational methods, challenges for the computational simulation approach and for the analyses of large datasets obtained from simulations of pHD peptides and pores, current status and exploratory work to tackle computational challenges specific to the pHD peptide series.
Vortrag 2: Atomistic modeling of energy materials on JSC/JARA-CSD supercomputing resources
Referent: Dr. Piotr M. Kowalski, Computational Materials Modeling division (IEK-13), Forschungszentrum Jülich GmbH
Energy transition requires new, cost effective and well performing materials for energy storage, conversion or electrocatalysis of future fuels, e.g., green hydrogen. The limited understanding of molecular level processes associated with the interaction of electrochemically active species with different materials limits the current materials portfolio. The Computational Materials Modeling CMM division at IEK-13 focuses on the application of molecular level simulations (quantum mechanical and classical atomistic) to the investigation of energy materials. We aim at providing atomic-scale insights on the electronic structure, the energetics, the atomic structure, the solid state chemistry, the electrochemical interface processes, the thermodynamic stability of materials utilized in energy applications, and with all this at supporting of the relevant experimental efforts. The aim of the ongoing research is to investigate the ability of different materials (electrolytes, catalysts, electrodes) to (electro)-catalyse novel fuels and organic compounds (e.g., for CO2 reduction), incorporate charge carriers and to derive the key parameters of materials constituting different electrochemical devices, including layered materials (e.g., NiOOH), metals and ceramics, to name but a few. The systematic simulations of various materials properties performed up to date, together with the relevant experimental effort of our collaborators, have helped to set up the consistent models that accurately describe materials properties of interest and that could be used for better characterization of energy devices, including their long-term stability and performance. We will discuss models, methods, algorithms and codes we have been applying, as well as the parallelization strategies. The long-term goal of atomistic simulation-based research at IEK-13 is to support the computer-aided development of new, advanced materials and technologies for energy storage and conversion. We will discuss relevant, future computational demand and prospective utilization of emerging exascale architectures as well as quantum computing resources for the research on energy materials we plan at IEK-13.