1,452 results found
    1. Computational and Systems Biology
    2. Structural Biology and Molecular Biophysics

    Linking time-series of single-molecule experiments with molecular dynamics simulations by machine learning

    Yasuhiro Matsunaga, Yuji Sugita
    A general machine learning scheme for integrating time-series data from single-molecule experiments and molecular dynamics simulations is proposed and successfully demonstrated for the folding dynamics of the WW domain.
    1. Structural Biology and Molecular Biophysics

    Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size

    Krystel El Hage et al.
    Simulations of the unliganded human hemoglobin tetramer, which for the first time yield a thermodynamically stable system, cast doubts on the use of standard solvent box sizes for molecular dynamics studies of biological macromolecules.
    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. Structural Biology and Molecular Biophysics
    2. Computational and Systems Biology

    CryoEM and computer simulations reveal a novel kinase conformational switch in bacterial chemotaxis signaling

    C Keith Cassidy et al.
    An atomic model of the bacterial chemosensory array obtained through the synthesis of cryo-electron tomography and large-scale molecular-dynamics simulations reveals a new kinase conformation during signaling events.
    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 et al.
    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

    All-atom molecular dynamics of the HBV capsid reveals insights into biological function and cryo-EM resolution limits

    Jodi A Hadden et al.
    All-atom molecular dynamics of the HBV capsid supports a role for structural asymmetry in biological function, reveals the potential for triangular pores to mediate cellular signaling, and indicates that capsid flexibility may limit resolution attainable by cryo-EM.
    1. Structural Biology and Molecular Biophysics
    2. Chromosomes and Gene Expression

    Compaction and segregation of sister chromatids via active loop extrusion

    Anton Goloborodko et al.
    Loop extrusion can robustly compact, segregate and disentangle mammalian chromosomes, suggesting it is a universal mechanism of genome folding during cell division.
    1. Structural Biology and Molecular Biophysics
    2. Computational and Systems Biology

    Mechanism of allosteric regulation of β2-adrenergic receptor by cholesterol

    Moutusi Manna et al.
    Atomistic simulations reveal how lipids can allosterically modulate membrane receptors.
    1. Computational and Systems Biology
    2. Structural Biology and Molecular Biophysics

    Energetics and conformational pathways of functional rotation in the multidrug transporter AcrB

    Yasuhiro Matsunaga et al.
    High-performance computing simulations reveal how two remote sites in the multidrug transporter AcrB work together for drug extrusion using the proton-motive force.
    1. Structural Biology and Molecular Biophysics
    2. Computational and Systems Biology

    The selectivity of the Na+/K+-pump is controlled by binding site protonation and self-correcting occlusion

    Huan Rui et al.
    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.

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