Abstract
Accurate Prediction of Forster Resonance Energy Transfer during Co-translational Folding with Coarse-Grained Molecular Dynamics Simulations
Highlights
244-Pos Board B14 The Protein Recycling Machine of the Cell - Insights through a Novel Hybrid Integrative Modeling Approach Till Rudack1,2. 1Department of Biophysics, Ruhr University Bochum, Bochum, Germany, 2NIH Center for Macromolecular Modeling and Bioinformatics, University of Illinois at Urbana Champaign, Urbana, IL, USA
Recent advances in 3D structure determination techniques have facilitated the study of large macromolecular machines, leading to a rapid increase in the number, size, and complexity of biomacromolecular structures available in the Protein Data Bank (PDB)
My approach combines molecular dynamics flexible fitting (MDFF) with de novo structure prediction algorithms in an interactive way allowing for incorporation of user expertise into model building
Summary
244-Pos Board B14 The Protein Recycling Machine of the Cell - Insights through a Novel Hybrid Integrative Modeling Approach Till Rudack1,2. 1Department of Biophysics, Ruhr University Bochum, Bochum, Germany, 2NIH Center for Macromolecular Modeling and Bioinformatics, University of Illinois at Urbana Champaign, Urbana, IL, USA. We developed a tool set which can perform SSE annotation and 2D visualization in such a way that structural information is kept. This protein family of drug-metabolizing enzymes has currently available more than 750 structures from about 30 organisms and each cytochrome P450 contains more than 20 SSEs for which there is a stable annotation used through the community.
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