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    1. Biochemistry and Chemical Biology
    2. Structural Biology and Molecular Biophysics

    Key steps in unconventional secretion of fibroblast growth factor 2 reconstituted with purified components

    Julia P Steringer, Sascha Lange ... Walter Nickel
    The first reconstitution of an unconventional secretory mechanism uncovered the molecular mechanism by which Fibroblast Growth Factor 2 is secreted from mammalian cells.
    1. Structural Biology and Molecular Biophysics

    All-atom molecular dynamics simulations of Synaptotagmin-SNARE-complexin complexes bridging a vesicle and a flat lipid bilayer

    Josep Rizo, Levent Sari ... Milo M Lin
    Novel insights into the molecular mechanisms underlying neurotransmitter release are provided by all-atom molecular dynamics simulations including SNARE proteins, synaptotagmin-1, complexin-1, a vesicle and a flat bilayer.
    1. Structural Biology and Molecular Biophysics

    Aromatic interactions with membrane modulate human BK channel activation

    Mahdieh Yazdani, Guohui Zhang ... Jianhan Chen
    Computation and experiment together demonstrate that nonspecific membrane–protein interactions could regulate transmembrane protein function and suggest that covalent linkers can be an integral component of the sensing apparatus.
    1. Computational and Systems Biology
    2. Structural Biology and Molecular Biophysics

    Functional cross-talk between allosteric effects of activating and inhibiting ligands underlies PKM2 regulation

    Jamie A Macpherson, Alina Theisen ... Dimitrios Anastasiou
    Specific residues within an enzyme integrate allosteric inputs that originate from distinct ligand-binding pockets.
    1. Biochemistry and Chemical Biology
    2. Structural Biology and Molecular Biophysics

    SARS-CoV-2 S protein:ACE2 interaction reveals novel allosteric targets

    Palur V Raghuvamsi, Nikhil K Tulsian ... Ganesh S Anand
    SARS-CoV-2 spike protein binding to receptor angiotensin-converting enzyme 2 allosterically enhances furin proteolysis at distal S1/S2 cleavage sites.
    1. Computational and Systems Biology

    Homeostasis, injury, and recovery dynamics at multiple scales in a self-organizing mouse intestinal crypt

    Louis Gall, Carrie Duckworth ... Carmen Pin
    Novel modelling strategies can integrate the dynamics of processes regulating the intestinal epithelium at multiple scales in homeostasis and following perturbations to provide unprecedented insights into the biology of the epithelium and support the development of safer novel drug candidates.
    1. Biochemistry and Chemical Biology
    2. Structural Biology and Molecular Biophysics

    High-resolution structures of multiple 5-HT3AR-setron complexes reveal a novel mechanism of competitive inhibition

    Sandip Basak, Arvind Kumar ... Sudha Chakrapani
    Cryo-electron microscopic structures of 5-HT3A receptor in complex with first and second generations of clinically used setron reveal the molecular basis for their binding modes and mechanisms of inhibitory action.
    1. Structural Biology and Molecular Biophysics

    Mg2+-dependent conformational equilibria in CorA and an integrated view on transport regulation

    Nicolai Tidemand Johansen, Marta Bonaccorsi ... Lise Arleth
    The Mg2+-channel CorA explores a wide conformational landscape of non-conducting states irrespective of bound Mg2+, but only in abscence of Mg2+, conducting states become accessible due to increased backbone dynamics.
    1. Biochemistry and Chemical Biology
    2. Developmental Biology

    The major β-catenin/E-cadherin junctional binding site is a primary molecular mechano-transductor of differentiation in vivo

    Jens-Christian Röper, Démosthène Mitrossilis ... Emmanuel Farge
    The primary molecular mechanosensor involved in a physiological process of mechanically induced cell fate differentiation is revealed here for the first time in vivo, highly sensitive and potentially shared by all metazoan epithelia.
    1. Structural Biology and Molecular Biophysics

    Structure and dynamics of a nanodisc by integrating NMR, SAXS and SANS experiments with molecular dynamics simulations

    Tone Bengtsen, Viktor L Holm ... Kresten Lindorff-Larsen
    Molecular simulations, small-angle X-ray and neutron scattering experiments and previously measured NMR experiments were combined to study the structure and dynamics of the proteins and lipids in a nanodisc.