Probing Solution Dynamics of Tissue Factor Using Molecular Dynamics Simulations Guided by NMR Chemical Shifts

Structure and dynamics of proteins are key to understanding their roles in biological systems and provide a framework for rational development of novel therapeutics. Here, we combine NMR chemical shifts (CSs), X-ray crystal structures, and molecular dynamics (MD) simulations to characterize the extracellular domain of human tissue factor, i.e., soluble tissue factor (sTF), a protein that is involved in the initiation of the blood clotting process by forming a complex with the coagulation factor