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   Articles with "structural models" as a keyword



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Knowledge‐based structural models of SARS‐CoV‐2 proteins and their complexes with potential drugs

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recommendations! Published in 2020 at "Febs Letters"

DOI: 10.1002/1873-3468.13806

Abstract: The World Health Organization (WHO) has declared the coronavirus disease 2019 (COVID‐19) caused by the novel coronavirus SARS‐CoV‐2 a pandemic. There is, however, no confirmed anti‐COVID‐19 therapeutic currently. In order to assist structure‐based discovery efforts… read more here.

Keywords: cov proteins; structural models; models sars; knowledge based ... See more keywords
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Structural Models of Ligand-Bound Sodium Channels.

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recommendations! Published in 2018 at "Handbook of experimental pharmacology"

DOI: 10.1007/164_2017_44

Abstract: X-ray and cryo-EM structures of tetrameric and pseudo-tetrameric P-loop channels are used to elaborate homology models of mammalian voltage-gated sodium channels with drugs and neurotoxins. Such models integrate experimental data, assist in planning new experiments,… read more here.

Keywords: models ligand; structural models; sodium; bound sodium ... See more keywords
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Archiving of Integrative Structural Models.

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recommendations! Published in 2018 at "Advances in experimental medicine and biology"

DOI: 10.1007/978-981-13-2200-6_16

Abstract: Integrative or hybrid structural biology involves the determination of three-dimensional structures of macromolecular assemblies by combining information from a variety of experimental and computational methods. Archiving the results of integrative/hybrid modeling methods have complex requirements… read more here.

Keywords: archiving integrative; structural models; integrative structural; biology ... See more keywords

Structural models based on 3D constitutive laws: Variational structure and numerical solution

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recommendations! Published in 2020 at "Computer Methods in Applied Mechanics and Engineering"

DOI: 10.1016/j.cma.2020.112872

Abstract: In all structural models, the section or fiber response is a relation between the strain measures and the stress resultants. This relation can only be expressed in a simple analytical form when the material response… read more here.

Keywords: constitutive laws; solution; models based; laws variational ... See more keywords

A comparison of some structural models of private information arrival

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recommendations! Published in 2020 at "Journal of Financial Economics"

DOI: 10.1016/j.jfineco.2019.08.005

Abstract: We show that the PIN and the Duarte and Young (2009) (APIN) models do not match the variability of noise trade in the data and that this limitation has severe implications for how these models… read more here.

Keywords: information arrival; comparison structural; private information; models private ... See more keywords
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Atomic Structural Models of Fibrin Oligomers.

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recommendations! Published in 2018 at "Structure"

DOI: 10.1016/j.str.2018.04.005

Abstract: The space-filling fibrin network is a major part of clots and thrombi formed in blood. Fibrin polymerization starts when fibrinogen, a plasma protein, is proteolytically converted to fibrin, which self-assembles to form double-stranded protofibrils. When… read more here.

Keywords: models fibrin; oligomers atomic; structural models; fibrin oligomers ... See more keywords
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Estimating controlled direct effects through marginal structural models

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recommendations! Published in 2020 at "Political Science Research and Methods"

DOI: 10.1017/psrm.2020.3

Abstract: Abstract When working with panel data, many researchers wish to estimate the direct effects of time-varying factors on future outcomes. However, when a baseline treatment affects both the confounders of further stages of the treatment… read more here.

Keywords: estimating controlled; controlled direct; direct effects; structural models ... See more keywords

Crystal Structures of XeF2·2PtF4 and XeF2·2PdF4 Determined by 3D Electron Diffraction and Structural Models of XePtF6

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recommendations! Published in 2025 at "Inorganic Chemistry"

DOI: 10.1021/acs.inorgchem.5c01740

Abstract: Although the demonstration of noble-gas reactivity represents one of the most significant breakthroughs of 20th-century inorganic chemistry, the first noble-gas compound, XePtF6 (XeF2·PtF4), lacks comprehensive structural characterization, and its structure remains to be elucidated. In… read more here.

Keywords: structural models; chemistry; structure; xef2 2ptf4 ... See more keywords

Polymer Structure Predictor (PSP): A Python Toolkit for Predicting Atomic-Level Structural Models for a Range of Polymer Geometries.

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recommendations! Published in 2022 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.2c00022

Abstract: Three-dimensional atomic-level models of polymers are the starting points for physics-based simulation studies. A capability to generate reasonable initial structural models is highly desired for this purpose. We have developed a python toolkit, namely, polymer… read more here.

Keywords: psp; polymer structure; toolkit; atomic level ... See more keywords

What Is the Crystallographic Resolution of Structural Models of Proteins Generated with AlphaFold2?

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recommendations! Published in 2024 at "ACS chemical biology"

DOI: 10.1021/acschembio.4c00376

Abstract: Recent advancements in AI-driven computational modeling, especially AlphaFold2, have revolutionized the prediction of biological macromolecule structures. AlphaFold2 enabled accurate predictions of structural domains and complex arrangements. However, computational models lack a clear metric for accuracy.… read more here.

Keywords: structural models; models proteins; crystallographic resolution; resolution ... See more keywords

Computational Assessment of Different Structural Models for Claudin-5 Complexes in Blood–Brain Barrier Tight Junctions

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recommendations! Published in 2022 at "ACS Chemical Neuroscience"

DOI: 10.1021/acschemneuro.2c00139

Abstract: The blood-brain barrier (BBB) strictly regulates the exchange of ions and molecules between the blood and the central nervous system. The tight junctions (TJs) are multimeric structures that control the transport through the paracellular spaces… read more here.

Keywords: tight junctions; blood brain; different structural; brain barrier ... See more keywords