Anisotropic and Correlated Proteins Dynamics Characterized by a Combination of NMR Relaxation, MD Computer Simulations, and Density Functional Theory

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MCB 9904875BruschweilerThe objective of this research is to study protein dynamics by NMR and computational approaches. Detailed information on dynamics is highly relevant for understanding the function of proteins at an atomic level. Such information will be gained from nuclear spin auto-and cross-correlated relaxation measurements of uniformly labeled proteins, including ubiquitin and a transcription factor under various chemical conditions and at different magnetic fields. Interpretation of the data will focus on internal and overall motional anisotropy effects and correlated dynamics. Analytical and semi-empirical models will be derived from extended molecular dynamics (MD) computer simulations. Density functional theory (DFT) will be applied to time series of MD snapshots for the quantum-mechanical determination of the strengths and orientations of the relaxation-active spin interactions which are crucial for NMR relaxation data interpretation. Understanding protein dynamics is of fundamental importance for many biochemical events, including molecular recognition. The overall goal of this research is to develop new methods for a realistic, accurate, and yet comprehensible description of complex protein dynamics in solution and their application to biologically relevant systems.