Local structural flexibility drives oligomorphism in computationally designed protein assemblies
Many naturally occurring protein assemblies have dynamic structures that allow them to perform specialized functions. Although computational method…
Tag: Molecular modelling
Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3
Gasdermin D and gasdermin A3 belong to the same family of pore-forming proteins and executors of pyroptosis, a form of programmed cell death. To un…
TCR catch bonds nonlinearly control CD8 cooperation to shape T cell specificity
Naturally evolved T-cell receptors (TCRs) exhibit remarkably high specificity in discriminating non-self antigens from self-antigens under dynamic …
Structural and molecular basis of the epistasis effect in enhanced affinity between SARS-CoV-2 KP.3 and ACE2
Supplementary information The Supplementary Information includes the detailed methods and workflow depositing the crystal structures, the procedure of model construction and simulations in molecular modeling…