Voice your concerns about research culture and research communication: Have your say in our 7th annual survey.
4,389 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

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

    Tone Bengtsen et al.
    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.
    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. Computational and Systems Biology
    2. Structural Biology and Molecular Biophysics

    Free-energy simulations reveal molecular mechanism for functional switch of a DNA helicase

    Wen Ma et al.
    Integration of structural bioinformatics and free-energy simulations reveals how a helicase switches its function from unwinding to rezipping DNA, during which a key metastable conformation is predicted and verified by single-molecule measurements.
    1. Structural Biology and Molecular Biophysics

    Pre-transition effects mediate forces of assembly between transmembrane proteins

    Shachi Katira et al.
    A general mechanism for how powerful forces of assembly and protein mobility can emerge from phase transitions is established.
    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. Physics of Living Systems
    2. Structural Biology and Molecular Biophysics

    Efficient conversion of chemical energy into mechanical work by Hsp70 chaperones

    Salvatore Assenza et al.
    A multiscale modeling approach reveals how the energy from ATP hydrolysis is used by Hsp70 chaperones to remodel the conformation of their substrates through a novel force-generating mechanism.
    1. Structural Biology and Molecular Biophysics

    On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size

    Vytautas Gapsys, Bert L de Groot
    The use of adequate statistics is demonstrated to be an essential prerequisite to derive conclusions on thermodynamics and kinetics from molecular simulations.
    1. Structural Biology and Molecular Biophysics
    2. Computational and Systems Biology

    Biomolecular interactions modulate macromolecular structure and dynamics in atomistic model of a bacterial cytoplasm

    Isseki Yu et al.
    Crowding and metabolites in a simulated cellular environment alter protein conformations, modulate interactions of functionally related proteins, and lead to significant dynamic heterogeneity.
    1. Computational and Systems Biology
    2. Structural Biology and Molecular Biophysics

    Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'

    Krystel El Hage et al.
    We are writing to respond to the comment by Gapsys and de Groot, 2019 on our article about molecular dynamics simulations of human hemoglobin (El Hage et al., 2018).

Refine your results by:

Type
Research categories