Protein Structure and Dynamics

Proteins carry out virtually every function in living cells, and how they do so depends on the three-dimensional shapes they fold into and the way those shapes shift over time. Researchers use tools like molecular dynamics simulations, homology modeling, and circular dichroism spectroscopy to map these structures and track their movements at atomic resolution, revealing how enzymes catalyze reactions, how mutations cause disease, and how the crowded interior of a cell influences protein behavior. A persistent challenge is understanding intrinsically disordered proteins — molecules that lack a stable fold yet play critical roles in signaling and regulation — because standard structure-prediction methods were built for ordered systems and struggle to capture their fleeting conformations. Improving the physical models, known as force fields, that underpin simulations, and extending accurate structure prediction to disordered and dynamic proteins, remain among the most active open problems in the area.

Works

141,202

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4,437,273

Keywords

ProteinStructurePredictionMolecular DynamicsForce FieldHomology Modeling