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Search query: structure AND dynamics
1750 articles match your search "structure AND dynamics"Results 1 to 10, sorted by relevance:
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The use of X-ray lasers to obtain structures and molecular movies in biology is reviewed. Methods include single-particle imaging, serial crystallography and fast solution scattering at room temperature.
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Atomistic simulations enhance protein crystallography, yielding mechanistic insights into a protein kinase involved in the regulation of fundamental biological processes that include metabolism, development, memory and immune response.
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The enantiotropic relationship between the four polymorphs of pyrazinamide is analyzed by means of accurate X-ray diffraction measurements, normal-mode refinement and periodic DFT calculations.
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Polymorphic structural changes in tridymite have been investigated by molecular dynamics simulation. The main polymorphic transitions were reproduced and their mechanisms are explained.
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Time-resolved cryo-EM is an emerging technique in structural biology that allows the user to capture structural states which would otherwise be too transient for standard methods. There has been a resurgence in technical advancements in this field in the last five years and this review provides a summary of the technical highlights.
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A computational method for obtaining the time-dependent intermediate scattering function of supported membrane stacks is presented.
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An X-ray absorption spectroscopy electrochemical cell was used to collect high-quality X-ray absorption spectroscopy measurements of N-truncated Cu:amyloid-β (Cu:Aβ) samples under near-physiological conditions. The geometry of binding sites for the copper binding in Aβ4–8/12/16 and the ability of these peptides to perform redox cycles in a manner that might produce toxicity in human brains were determined.
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This paper presents results of molecular dynamics simulations of gold nanoparticles and their experimental verification by means of X-ray diffraction. The conducted studies reveal that structural disorder in gold nanoclusters is related to surface effects and vacancies.
![d logo](https://journals.iucr.org/logos/jicons/d_36x36.png)
The catalytic and substrate-regulatory mechanisms of a novel bacterial prolyl oligopeptidase from M. arenaceous (MaPOP) are reported. The suggested substrate-assisted catalytic mechanism of MaPOP may be helpful in understanding the catalytic behavior of prolyl oligopeptidases under physiological conditions.
![d logo](https://journals.iucr.org/logos/jicons/d_36x36.png)
Ensemble refinement of six protein–ligand crystal structures indicates a much larger flexibility of some amino-acid side chains and ligand groups than is suggested by standard crystallographic refinement. Molecular-dynamics simulations and automatic generation of alternative conformations confirm the high flexibility of these groups, indicating that ensemble refinement can be used to identify such flexible groups.