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https://www.readbyqxmd.com/read/27923210/study-on-the-interactional-behaviour-of-transition-metal-ions-with-myoglobin-a-detailed-calorimetric-spectroscopic-and-light-scattering-analysis
#1
Amandeep Kaur, Parampaul K Banipal, Tarlok S Banipal
The energetics and the impact on the conformation of heme containing protein myoglobin (Mb) due to the binding of three transition metal ions (Zn(2+), Ni(2+), and Mn(2+)) have been investigated using isothermal titration calorimetry (ITC), dynamic light scattering (DLS), UV-vis, and circular dichroism (CD) spectroscopy under physiological conditions. The binding affinity of the order of 10(4)M(-1) has been observed for all metal ions from calorimetry as well as from absorption spectroscopy. The binding of these metal ions with Mb is a spontaneous process that exposes the hydrophobic groups away from the protein core as exhibited by the negative Gibbs free energy change (ΔG) and positive heat capacity change (ΔCp) values...
November 27, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27922280/ganetespib-for-small-cell-lung-cancer
#2
Deepa S Subramaniam, Eiran A Warner, Giuseppe Giaccone
Heat shock proteins (Hsps) are part of a complex network of chaperone proteins that are critically involved in the conformational maturation of intracellular proteins and regulate their degradation via the proteasome system Hsps (especially Hsp70 and Hsp90) are upregulated in many cancers and are potentially attractive therapeutic targets. Ganetespib is a potent non-geldanamycin analogue, and avoids the toxicities associated with older analogues due to its small molecular weight, lipophilicity and the absence of the benzoquinone moiety; strong pre-clinical data support its evaluation in lung cancer, especially small cell lung cancer (SCLC)...
December 6, 2016: Expert Opinion on Investigational Drugs
https://www.readbyqxmd.com/read/27922082/optimized-invisibility-cloaks-from-the-logarithm-conformal-mapping
#3
Chunhui Zhu, Lijun Liu, Zhengyong Song, Qing Huo Liu
Invisibility cloaks designed from the coordinate transformation method have attracted increasing interest recently. Conformal transformation optics scheme leads to cloaks that possess isotopic media, thus provides a prospective way to facilitate easier realization. Reducing the maximum value of the refractive index required by the cloaks is very important in practical imple- mentation. This letter studies on how the parameters in the logarithm conformal mapping control the cloaking effect. The optimized invisibility cloaks are designed...
December 6, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27922006/structural-basis-of-myelin-associated-glycoprotein-adhesion-and-signalling
#4
Matti F Pronker, Suzanne Lemstra, Joost Snijder, Albert J R Heck, Dominique M E Thies-Weesie, R Jeroen Pasterkamp, Bert J C Janssen
Myelin-associated glycoprotein (MAG) is a myelin-expressed cell-adhesion and bi-directional signalling molecule. MAG maintains the myelin-axon spacing by interacting with specific neuronal glycolipids (gangliosides), inhibits axon regeneration and controls myelin formation. The mechanisms underlying MAG adhesion and signalling are unresolved. We present crystal structures of the MAG full ectodomain, which reveal an extended conformation of five Ig domains and a homodimeric arrangement involving membrane-proximal domains Ig4 and Ig5...
December 6, 2016: Nature Communications
https://www.readbyqxmd.com/read/27921382/core-shell-silk-hydrogels-with-spatially-tuned-conformations-as-drug-delivery-system
#5
Le-Ping Yan, Joaquim M Oliveira, Ana L Oliveira, Rui L Reis
Hydrogels of spatially controlled physicochemical properties are appealing platforms for tissue engineering and drug delivery. In this study, core-shell silk fibroin (SF) hydrogels of spatially controlled conformation were developed. The core-shell structure in the hydrogels was formed by means of soaking the preformed (enzymatically crosslinked) random coil SF hydrogels in methanol. When increasing the methanol treatment time from 1 to 10 min, the thickness of the shell layer can be tuned from about 200 to about 850 μm as measured in wet status...
December 5, 2016: Journal of Tissue Engineering and Regenerative Medicine
https://www.readbyqxmd.com/read/27921259/from-compact-to-string-the-role-of-secondary-and-tertiary-structure-in-charge-induced-unzipping-of-gas-phase-proteins
#6
Stephan Warnke, Waldemar Hoffmann, Jongcheol Seo, Erwin De Genst, Gert von Helden, Kevin Pagel
In the gas phase, protein ions can adopt a broad range of structures, which have been investigated extensively in the past using ion mobility-mass spectrometry (IM-MS)-based methods. Compact ions with low number of charges undergo a Coulomb-driven transition to partially folded species when the charge increases, and finally form extended structures with presumably little or no defined structure when the charge state is high. However, with respect to the secondary structure, IM-MS methods are essentially blind...
December 5, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27921237/structure-and-activation-of-the-tsh-receptor-transmembrane-domain
#7
Ricardo Núñez Miguel, Jane Sanders, Jadwiga Furmaniak, Bernard Rees Smith
PURPOSE: The thyroid-stimulating hormone receptor (TSHR) is the target autoantigen for TSHR-stimulating autoantibodies in Graves' disease. The TSHR is composed of: a leucine-rich repeat domain (LRD), a hinge region or cleavage domain (CD) and a transmembrane domain (TMD). The binding arrangements between the TSHR LRD and the thyroid-stimulating autoantibody M22 or TSH have become available from the crystal structure of the TSHR LRD-M22 complex and a comparative model of the TSHR LRD in complex with TSH, respectively...
December 2017: Auto- Immunity Highlights
https://www.readbyqxmd.com/read/27921211/helix-o-modulates-voltage-dependency-of-clc-1
#8
Ju Yong Seong, Kotdaji Ha, Chansik Hong, Jongyun Myeong, Hyun-Ho Lim, Dongki Yang, Insuk So
The chloride channel (CLC) family of proteins consists of channels and transporters that share similarities in architecture and play essential roles in physiological functions. Among the CLC family, CLC-1 channels have the representative homodimeric double-barreled structure carrying two gating processes. One is protopore gating that acts on each pore independently by glutamate residue (Eext). The other is common gating that closes both pores simultaneously in association with large conformational changes across each subunit...
December 5, 2016: Pflügers Archiv: European Journal of Physiology
https://www.readbyqxmd.com/read/27921184/chemotherapeutic-drug-selectivity-between-wild-type-and-mutant-braf-kinases-in-colon-cancer
#9
Jianchun Zhang, Tao Ji
Oncogenic BRaf V600E mutation is involved in the development, invasion and metastasis of colon cancer. Selective inhibition of BRaf(V600E) mutant has been recognized as a therapeutic strategy for the cancer. Here, we carried out atomistic molecular dynamics (MD) simulations to characterize the structural basis, energetic property, and dynamics behavior of conformational change in BRaf activation loop upon the mutation. It is found that V600E mutation destabilizes inactive DFG-out conformation of activation loop and promotes its conversion to the active DFG-in conformation, thus conferring constitutive activity for BRaf kinase...
January 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/27921080/echo-and-bnp-serial-assessment-in-ambulatory-heart-failure-care-data-on-loop-diuretic-use-and-renal-function
#10
Frank Lloyd Dini, Anca Simioniuc, Erberto Carluccio, Stefano Ghio, Andrea Rossi, Paolo Biagioli, Gianpaolo Reboldi, Gian Giacomo Galeotti, Fei Lu, Cornelia Zara, Gillian Whalley, Pier Luigi Temporelli
We compared the follow-up data on loop diuretic use and renal function, as assessed by serum creatinine levels, and the estimated glomerular filtration rate (eGFR), of two groups of consecutive ambulatory HF patients: 1) the clinically-guided group, in which management was clinically driven based on the institutional protocol of the HF Unit of the Cardiovascular and Thoracic Department of Pisa (standard of care) and 2) the echo and B-type natriuretic peptide (BNP) guided group (patients conforming to the protocol of the Network Labs Ultrasound (NEBULA) in HF Study Group: Pisa, Perugia, Pavia; Verona, Auckland, and Veruno), in which therapy was delivered according to the serial assessment of BNP and echocardiography...
December 2016: Data in Brief
https://www.readbyqxmd.com/read/27921029/nanoscale-structure-and-spectroscopic-probing-of-a%C3%AE-1-40-fibril-bundle-formation
#11
Katarzyna M Psonka-Antonczyk, Per Hammarström, Leif B G Johansson, Mikael Lindgren, Bjørn T Stokke, K Peter R Nilsson, Sofie Nyström
Amyloid plaques composed of fibrillar Amyloid-β (Aβ) are hallmarks of Alzheimer's disease. However, Aβ fibrils are morphologically heterogeneous. Conformation sensitive luminescent conjugated oligothiophenes (LCOs) are versatile tools for monitoring such fibril polymorphism in vivo and in vitro. Biophysical methods applied on in vitro generated Aβ fibrils, stained with LCOs with different binding and fluorescence properties, can be used to characterize the Aβ fibrillation in depth, far beyond that possible for in vivo generated amyloid plaques...
2016: Frontiers in Chemistry
https://www.readbyqxmd.com/read/27920933/crystal-structure-of-1-3-bis-3-tert-butyl-2-hy-droxy-5-methyl-benz-yl-1-3-diazinan-5-ol-monohydrate
#12
Augusto Rivera, Ingrid Miranda-Carvajal, Jaime Ríos-Motta, Michael Bolte
In the title hydrate, C28H42N2O3·H2O, the central 1,3-diazinan-5-ol ring adopts a chair conformation with the two benzyl substituents equatorial and the lone pairs of the N atoms axial. The dihedral angle between the aromatic rings is 19.68 (38)°. There are two intra-molecular O-H⋯N hydrogen bonds, each generating an S(6) ring motif. In the crystal, classical O-H⋯O hydrogen bonds connect the 1,3-diazinane and water mol-ecules into columns extending along the b axis. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920928/-trans-chlorido-2-rp-2-methyl-sulfan-yl-ferro-cen-yl-2-5-6-7-tetra-hydro-pyrrolo-1-2-c-imidazol-3-yl-idene-bis-tri-phenyl-phosphane-%C3%AE%C2%BAp-palladium-ii-hexa-fluorido-phosphate-di-chloro-form-disolvate
#13
Cody Wilson-Konderka, Alan J Lough, Costa Metallinos
The title solvated complex, [FePd(C5H5)(C12H13N2S)Cl(C18H15P)2]PF6·2CHCl3, bearing a chiral ferrocenyl pyrrolo-imidazolyl-idene N-heterocyclic carbene (NHC) ligand, was synthesized by oxidative addition of a chloro-imidazolium salt to Pd(PPh3)4. The Pd(II) ion is coordinated in a slightly distorted square-planar coordination geometry, with the Cl atom trans to the coordinating C atom of the pyrrolo-imidazolyl-idene ligand. The complex features a pendant thio-ether group that is not involved in coordination to Pd...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920926/crystal-structures-of-ethyl-2-4-4-iso-propyl-phen-yl-thia-zol-2-yl-phen-yl-carbamate-and-ethyl-2-4-3-nitro-phen-yl-thia-zol-2-yl-phen-yl-carbamate
#14
Elena V Sukhonosova, Sergey A Sokov, Gennady I Ostapenko, Alexander S Bunev, Pavel V Dorovatovskii, Yan V Zubavichus, Victor N Khrustalev
The title compounds, C21H22N2O2S (I) and C18H15N3O4S (II), are structural analogs of the alkaloid Thio-sporine B. Both mol-ecules adopt a near-planar V-shaped conformation, which is consolidated by intra-molecular N-H⋯N and C-H⋯O hydrogen bonds. The crystal structure of (I) consists of mlecular stacks along the a axis, in which the mol-ecules are linked to each other by π(S)⋯π(C) inter-actions. In the crystal of (II), mol-ecules are linked into chains by C-H⋯O hydrogen bonds and the chains are cross-linked into (100) sheets by π-π stacking inter-actions...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920920/crystal-structure-of-bis-trans-di-chlorido-bis-propane-1-3-di-amine-%C3%AE%C2%BA-2-n-n-chromium-iii-dichromate-from-synchrotron-data
#15
Dohyun Moon, Keon Sang Ryoo, Jong-Ha Choi
The structure of the title compound, [CrCl2(tn)2]2[Cr2O7] (tn = propane-1,3-di-amine; C3H10N2), has been determined from synchrotron data. The asymmetric unit contains one Cr(III) complex cation and half a [Cr2O7](2-) anion. In the complex cation, the Cr(III) ion is coordinated by the four N atoms of two propane-1,3-di-amine (tn) ligands in the equatorial plane and by two Cl atoms in a trans configuration, displaying a distorted octa-hedral coordination sphere. The two six-membered rings in the complex cation have an anti chair-chair conformation with respect to each other...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920914/crystal-structure-of-4-4-eth-oxy-carbon-yl-piperazin-1-yl-benzoic-acid
#16
Md Serajul Haque Faizi, Musheer Ahmad, Irina A Golenya
The asymmetric unit of the title compound, C14H18N2O4, contains two independent mol-ecules (A and B) which have essentially the same conformation. The piperazine rings adopts chair conformations with the N atoms out of plane. The dihedral angles formed by the four approximately planar C atoms of the piperazine ring and the benzene ring is 30.8 (5)° in mol-ecule A and 30.6 (5)° in mol-ecule B. In the crystal, mol-ecules A and B are connected by a pair of O-H⋯O hydrogen bonds, forming a dimer with graph-set notation R2(2)(8)...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920911/crystal-structure-of-methyl-3-benzamido-4-4-meth-oxy-phen-yl-1-methyl-spiro-indeno-1-2-b-quinoxaline-11-2-pyrrolidine-3-carboxyl-ate
#17
Kuppan Chandralekha, Adukamparai Rajukrishnan Sureshbabu, Deivasigamani Gavaskar, Srinivasakannan Lakshmi
In the title compound, C35H30N4O3, the spiro C atom connects the five-membered pyrrolidine ring and the indeno-quinoxaline ring system. The pyrrolidine ring adopts a twist conformation. An intra-molecular N-H⋯N inter-action between the amino group and the pyrazine ring is observed. In the crystal, mol-ecules are linked by a pairs of C-H⋯O hydrogen bonds, forming inversion dimers.
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920909/crystal-structure-of-methyl-e-4-2-8-hy-droxy-quinolin-2-yl-vin-yl-benzoate
#18
Yu-Xing Xu, Wei-Ji Hu, Guo-Liang Zhao
The title compound, C19H15NO3, was synthesized by a Perkin reaction of 2-methyl-8-hy-droxy-quinoline and 4-formyl-2-methyl-benzoate in acetic anhydride under a nitro-gen atmosphere. The mol-ecule has an E conformation about the C=C bond, and the quinoline ring system and the benzene ring are inclined to one another by 29.22 (7)°. There is an intra-molecular O-H⋯N hydrogen bond in the 8-hy-droxy-quinoline moiety. In the crystal, mol-ecules are linked by pairs of O-H⋯O hydrogen bonds, forming inversion dimers with an R2(2)(28) ring motif...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920906/crystal-structure-of-1-amino-2-oxo-2-5-6-7-8-9-hexa-hydro-1h-cyclo-hepta-b-pyridine-3-carbo-nitrile
#19
Galal H Elgemeie, Peter G Jones
In the title compound, C11H13N3O, the seven-membered ring adopts a conformation such that the three atoms not involved in the aromatic plane lie on the same side of that plane. One hydrazinic H atom forms an intra-molecular hydrogen bond to the O atom; the other forms a classical inter-molecular hydrogen bond N-H⋯O, which combines with a 'weak' Har⋯O inter-action to build up double layers of mol-ecules parallel to the bc plane.
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920897/impact-of-biopolymer-matrices-on-relaxometric-properties-of-contrast-agents
#20
Alfonso Maria Ponsiglione, Maria Russo, Paolo Antonio Netti, Enza Torino
Properties of water molecules at the interface between contrast agents (CAs) for magnetic resonance imaging and macromolecules could have a valuable impact on the effectiveness of metal chelates. Recent studies, indeed, demonstrated that polymer architectures could influence CAs' relaxivity by modifying the correlation times of the metal chelate. However, an understanding of the physico-chemical properties of polymer/CA systems is necessary to improve the efficiency of clinically used CAs, still exhibiting low relaxivity...
December 6, 2016: Interface Focus
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