Transmembrane proteins are crucial vehicles for cellular transport and communication, composing ~20–30% of all proteomes 1 and ~60% of drug targets 2. Understanding mechanisms governing the functional ...
Protein functions in the cell, such as enzymatic activity, signaling, and transport, are driven by conformational changes between multiple states 1,2,3. To understand biological processes at the ...
More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with ...
Large protein machines in the body carry out many of the cell's most essential tasks, from energy production to the regulation of signal transmission. Although they can now be imaged in great detail ...
Dynamin is a protein that plays a central role in endocytosis—the process where cells internalize substances by wrapping them in cell membrane vesicles. For a vesicle to detach, the neck of the ...
What if the vast amounts of data generated by molecular dynamics simulations could be routinely shared and reused? A new €10 ...
CGSchNet, a fast machine-learned model, simulates proteins with high accuracy, enabling drug discovery and protein engineering for cancer treatment. Operating significantly faster than traditional all ...
By tracking aromatic ring movements inside proteins, researchers uncovered details of the molecular flexibility that enables ...
An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin introduces a breakthrough in protein simulation. The study, published in the ...
Advances in structural biology have allowed scientists to determine molecular structures with atomic-level detail, sometimes ...
Physicist Cecilia Clementi at Freie Universität Berlin is set to receive an Advanced Grant worth roughly 3.037 million euros ...
Dynamin assembles into a ring around the neck of a forming vesicle and utilizes GTP hydrolysis energy to constrict and sever the membrane. The simulation reveals that the dynamin ring expands (loosens ...
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