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Activation and autophosphorylation of CaMKII releases the regulatory segment, which can then bind to and destabilize the hub assembly by trapping large fluctuations in the hub architecture.

The orientation of the TCR extracellular domain is highly variable and coupled to characteristic structural changes throughout the TCR - CD3 complex.

Extensive molecular dynamics simulations enhanced by advanced sampling techniques give a detailed view of p38α canonical activation mechanism, which reveals novel key electrostatic interactions that are put in context of existing experimental data.

In potassium-dependent NTPases, insertion of the activating potassium ion into the active site leads to rotation of the gamma-phosphate yielding a near-eclipsed, catalytically productive conformation of the triphosphate chain.

Disulfide-bridged fibroblast growth factor 2 (FGF2) dimerization at the inner plasma membrane leaflet produces the building block for higher FGF2 oligomers that drive FGF2 membrane translocation into the extracellular space.

Cryo-EM structures and molecular dynamics simulations of Cx43 gap junction channel and hemichannel reveal a putative closed state.

Molecular dynamics simulation assisted engineering of recombinant soluble human ACE2 N-glycosylation by site-directed mutagenesis or glycosidase treatment yields a superior SARS-CoV-2 decoy receptor.

Computations based on detailed atomic models explain how the ATP-driven sodium-potassium pump avoids transporting the wrong type of ions in order to maintain the physiological concentration of sodium and potassium ions across the cell membrane.

Polyunsaturated fatty acids facilitate or impede Kv7 channel activation, depending on channel subtype and their dominant functional site(s).

Advanced data analysis of molecular dynamics simulations of complex lipid membranes provides a quantitative and predictive model of the molecular features that control electroporation.