Cryo-electron microscopy (cryo-EM) is a technique that produces three-dimensional density maps of large protein complexes. This allows for the study of the structure of these proteins. Identifying the secondary structures within proteins is vital to understanding the overall structure and function of the protein. The [Formula: see text]-barrel is one such secondary structure, commonly found in lipocalins and membrane proteins. In this article, we present a novel approach that utilizes genetic algorithms, kd-trees, and ray tracing to automatically detect and extract [Formula: see text]-barrels from cryo-EM density maps. This approach was tested on simulated and experimental density maps with zero, one, or multiple barrels in the density map. The results suggest that the proposed approach is capable of performing automatic detection of [Formula: see text]-barrels from medium resolution cryo-EM density maps.
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http://dx.doi.org/10.1089/cmb.2017.0155 | DOI Listing |
J Mol Graph Model
January 2025
Unit of Excellence in Computational Molecular Science and Catalysis, and Division of Chemistry, School of Science, University of Phayao, Phayao, 56000, Thailand. Electronic address:
Monomer insertion, leading to the formation of an activated monomer complex, is a critical step in cationic ring-opening polymerization (CROP) of cyclic monomers, such as ε-caprolactone (CL). In this study, Density Functional Theory (DFT) calculations were employed to investigate the structural and electronic properties of four activated complexes at two Zr:B ratios (1:2 and 1:1), where Zr is the cationic zirconocene catalyst, Cp₂ZrMe⁺, and B is the borate cocatalyst, [MeB(CF)] or [B(CF)]. Steric hindrance at the reactive site was analyzed using topographic steric maps, while inter- and intramolecular interactions of the complex systems were examined through the Quantum Theory of Atoms in Molecules (QTAIM) and non-covalent interaction (NCI) analyses.
View Article and Find Full Text PDFIntegr Environ Assess Manag
January 2025
Federal University of the Agreste of Pernambuco, Garanhuns, Brazil.
The proliferation of cyanobacteria has become a significant water management challenge due to the increasing eutrophication of water supply reservoirs. Cyanobacterial blooms thrive on elevated nutrient concentrations and form extensive green mats, disrupting the local ecosystem. Furthermore, many cyanobacterial species can produce toxins that are lethal to vertebrates called cyanotoxins.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
Instituto de Ciencia de Materiales de Madrid, CSIC, E-28049 Madrid, Spain.
We address the precise determination of the phase diagram of magic angle twisted bilayer graphene under hydrostatic pressure within a self-consistent Hartree-Fock method in real space, including all the remote bands of the system. We further present a novel algorithm that maps the full real-space density matrix to a 4×4 density matrix based on a SU(4) symmetry of sublattice and valley degrees of freedom. We find a quantum critical point between a nematic and a Kekulé phase, and show also that our microscopic approach displays a strong particle-hole asymmetry in the weak coupling regime.
View Article and Find Full Text PDFNMR Biomed
March 2025
Paul C. Lauterbur Research Center for Biomedical Imaging, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, China.
In clinical practice, particularly in neurology assessments, imaging multiparametric MR images with a single-sequence scan is often limited by either insufficient imaging contrast or the constraints of accelerated imaging techniques. A novel single scan 3D imaging method, incorporating Wave-CAIPI and MULTIPLEX technologies and named WAMP, has been developed for rapid and comprehensive parametric imaging in clinical diagnostic applications. Featuring a hybrid design that includes wave encoding, the CAIPIRINHA sampling pattern, dual time of repetition (TR), dual flip angle (FA), multiecho, and optional flow modulation, the WAMP method captures information on RF B1t fields, proton density (PD), T1, susceptibility, and blood flow.
View Article and Find Full Text PDFUnlabelled: Atomic coordinate models are important in the interpretation of 3D maps produced with cryoEM and sub-tomogram averaging in cryoET, or more generically, 3D electron microscopy (3DEM). In addition to visual inspection of such maps and models, quantitative metrics convey the reliability of the atomic coordinates, in particular how well the model is supported by the experimentally determined 3DEM map. A recently introduced metric, Q-score, was shown to correlate well with the reported resolution of the map for well-fitted models.
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