Knowledge‐based structural models of SARS‐CoV‐2 proteins and their complexes with potential drugs
Sign Up to like & getrecommendations! 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
Structural Models of Ligand-Bound Sodium Channels.
Sign Up to like & getrecommendations! 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
Archiving of Integrative Structural Models.
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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
Atomic Structural Models of Fibrin Oligomers.
Sign Up to like & getrecommendations! 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
Estimating controlled direct effects through marginal structural models
Sign Up to like & getrecommendations! 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
Polymer Structure Predictor (PSP): A Python Toolkit for Predicting Atomic-Level Structural Models for a Range of Polymer Geometries.
Sign Up to like & getrecommendations! 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
Computational Assessment of Different Structural Models for Claudin-5 Complexes in Blood–Brain Barrier Tight Junctions
Sign Up to like & getrecommendations! 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
Structural models of the biological oxygen-evolving complex: achievements, insights, and challenges for biomimicry
Sign Up to like & getrecommendations! Published in 2017 at "Green Chemistry"
DOI: 10.1039/c7gc00425g
Abstract: The oxygen-evolving complex (OEC) in Photosystem II (PS-II) of oxygenic photosynthesis catalyzes the oxidation of water into dioxygen, protons and electrons, a reaction that underpins solar to chemical energy conversion in the biosphere. The inorganic… read more here.
Keywords: models biological; chemistry; structural models; oxygen evolving ... See more keywords
3D-equivariant graph neural networks for protein model quality assessment
Sign Up to like & getrecommendations! Published in 2022 at "Bioinformatics"
DOI: 10.1093/bioinformatics/btad030
Abstract: Motivation Quality assessment of predicted protein tertiary structure models plays an important role in ranking and using them. With the recent development of deep learning end-to-end protein structure prediction techniques of generating highly confident tertiary… read more here.
Keywords: structure; quality; quality assessment; model ... See more keywords