11 results found
    1. Structural Biology and Molecular Biophysics

    Changes in the free-energy landscape of p38α MAP kinase through its canonical activation and binding events as studied by enhanced molecular dynamics simulations

    Antonija Kuzmanic et al.
    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.
    1. Biochemistry and Chemical Biology
    2. Structural Biology and Molecular Biophysics

    Mapping transiently formed and sparsely populated conformations on a complex energy landscape

    Yong Wang et al.
    Molecular simulations can capture key aspects of the conformational exchange in a protein.
    1. Structural Biology and Molecular Biophysics
    2. Computational and Systems Biology

    Substrate transport and anion permeation proceed through distinct pathways in glutamate transporters

    Mary Hongying Cheng et al.
    Novel evidence on the molecular determinants of the dual function, anion permeation and substrate transport, of excitatory amino acid transporters opens avenues toward illuminating how these transporters regulate synaptic function and contribute to neurological conditions.
    1. Structural Biology and Molecular Biophysics

    Gating mechanisms during actin filament elongation by formins

    Fikret Aydin et al.
    Formins slow elongation of actin filament by either sterically blocking the addition of actin subunits or flattening the helical twist of the filament end.
    1. Biochemistry and Chemical Biology

    The dynamic conformational landscape of the protein methyltransferase SETD8

    Shi Chen et al.
    Integrated experimental-computational approaches were implemented to reveal the dynamic conformational landscape of a biologically relevant protein methyltransferase SETD8 for functional annotation.
    1. Computational and Systems Biology
    2. Structural Biology and Molecular Biophysics

    Simulation of spontaneous G protein activation reveals a new intermediate driving GDP unbinding

    Xianqiang Sun et al.
    Combining powerful simulation methods uncovers the structural and dynamical changes driving G protein activation in atomic detail, revealing the allosteric network that triggers GDP release and reconciling diverse experimental data.
    1. Structural Biology and Molecular Biophysics
    2. Computational and Systems Biology

    Emergence and evolution of an interaction between intrinsically disordered proteins

    Greta Hultqvist et al.
    The resurrection of ancient ancestral intrinsically disordered proteins reveals the evolution of a protein-protein interaction in molecular detail.
    1. Structural Biology and Molecular Biophysics

    Atomistic simulations indicate the c-subunit ring of the F1Fo ATP synthase is not the mitochondrial permeability transition pore

    Wenchang Zhou et al.
    The notion that the lumen of the ATP synthase membrane rotor is the long-sought megachannel that triggers the onset of the mitochondrial permeability transition is found to be inconsistent with its actual structural and functional properties.
    1. Cell Biology
    2. Developmental Biology

    Mitochondrial fusion is required for spermatogonial differentiation and meiosis

    Grigor Varuzhanyan et al.
    Mitochondrial fusion enables a metabolic transition during spermatogenesis.
    1. Structural Biology and Molecular Biophysics

    Structural and functional insights into the bona fide catalytic state of Streptococcus pyogenes Cas9 HNH nuclease domain

    Zhicheng Zuo et al.
    The catalytic activation of the Cas9 HNH domain involves a unique conformational change in the ββα-metal motif that is collectively driven by the interactions with the metal ions and DNA.

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