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排序方式: 共有231条查询结果,搜索用时 15 毫秒
1.
Ephrath Solel Doron Pappo Ofer Reany Tom Mejuch Renana Gershoni-Poranne Mark Botoshansky Amnon Stanger Ehud Keinan 《Chemical science》2020,11(48):13015
Flat corannulene has been considered so far only as a transition state of the bowl-to-bowl inversion process. This study was driven by the prediction that substituents with strong steric repulsion could destabilize the bowl-shaped conformation of this molecule to such an extent that the highly unstable planar geometry would become an isolable molecule. To examine the substituents'' effect on the corannulene bowl depth, optimized structures for the highly-congested decakis(t-butylsulfido)corannulene were calculated. The computations, performed with both the M06-2X/def2-TZVP and the B3LYP/def2-TZVP methods (the latter with and without Grimme''s D3 dispersion correction), predict that this molecule can achieve two minimum structures: a flat carbon framework and a bowl-shaped structure, which are very close in energy. This rather unusual compound was easily synthesized from decachlorocorannulene under mild reaction conditions, and X-ray crystallographic studies gave similar results to the theoretical predictions. This compound crystallized in two different polymorphs, one exhibiting a completely flat corannulene core and the other having a bowl-shaped conformation.The first flat metal-free corannulene derivative was predicted by computations and achieved by synthesis. 相似文献
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Eve Kozari Dr. Mark Sigalov Dr. Dina Pines Dr. Benjamin P. Fingerhut Prof. Dr. Ehud Pines 《Chemphyschem》2021,22(8):716-725
Infrared (IR) absorption in the 1000–3700 cm−1 range and 1H NMR spectroscopy reveal the existence of an asymmetric protonated water trimer, H7+O3, in acetonitrile. The core H7+O3 motif persists in larger protonated water clusters in acetonitrile up to at least 8 water molecules. Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations reveal irreversible proton transport promoted by propagating the asymmetric H7+O3 structure in solution. The QM/MM calculations allow for the successful simulation of the measured IR absorption spectra of H7+O3 in the OH stretch region, which reaffirms the assignment of the H7+O3 spectra to a hybrid-complex structure: a protonated water dimer strongly hydrogen-bonded to a third water molecule with the proton exchanging between the two possible shared-proton Zundel-like centers. The H7+O3 structure lends itself to promoting irreversible proton transport in presence of even one additional water molecule. We demonstrate how continuously evolving H7+O3 structures may support proton transport within larger water solvates. 相似文献
3.
Phase Behavior of a Designed Cyclopropyl Analogue of Monoolein: Implications for Low‐Temperature Membrane Protein Crystallization 下载免费PDF全文
Livia Salvati Manni Dr. Alexandru Zabara Dr. Yazmin M. Osornio Jendrik Schöppe Dr. Alexander Batyuk Prof. Dr. Andreas Plückthun Prof. Dr. Jay S. Siegel Prof. Dr. Raffaele Mezzenga Prof. Dr. Ehud M. Landau 《Angewandte Chemie (International ed. in English)》2015,54(3):1027-1031
Lipidic cubic phases (LCPs) are used in areas ranging from membrane biology to biodevices. Because some membrane proteins are notoriously unstable at room temperature, and available LCPs undergo transformation to lamellar phases at low temperatures, development of stable low‐temperature LCPs for biophysical studies of membrane proteins is called for. Monodihydrosterculin (MDS) is a designer lipid based on monoolein (MO) with a configurationally restricted cyclopropyl ring replacing the olefin. Small‐angle X‐ray scattering (SAXS) analyses revealed a phase diagram for MDS lacking the high‐temperature, highly curved reverse hexagonal phase typical for MO, and extending the cubic phase boundary to lower temperature, thereby establishing the relationship between lipid molecular structure and mesophase behavior. The use of MDS as a new material for LCP‐based membrane protein crystallization at low temperature was demonstrated by crystallizing bacteriorhodopsin at 20 °C as well as 4 °C. 相似文献
4.
Dr. Priyadarshi Chakraborty Yiming Tang Dr. Tom Guterman Zohar A. Arnon Yifei Yao Prof. Guanghong Wei Prof. Ehud Gazit 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(52):23939-23947
Supramolecular polymer co-assembly is a useful approach to modulate peptide nanostructures. However, the co-assembly scenario where one of the peptide building blocks simultaneously forms a hydrogel is yet to be studied. Herein, we investigate the co-assembly formation of diphenylalanine (FF), and Fmoc-diphenylalanine (FmocFF) within the 3D network of FmocFF hydrogel. The overlapping peptide sequence between the two building blocks leads to their co-assembly within the gel state modulating the nature of the FF crystals. We observe the formation of branched microcrystalline aggregates with an atypical curvature, in contrast to the FF assemblies obtained from aqueous solution. Optical microscopy reveal the sigmoidal kinetic growth profile of these aggregates. Microfluidics and ToF-SIMS experiments exhibit the presence of co-assembled structures of FF and FmocFF in the crystalline aggregates. Molecular dynamics simulation was used to decipher the mechanism of co-assembly formation. 相似文献
5.
Dr. Mandeep Singh Ephrath Solel Prof. Ehud Keinan Dr. Ofer Reany 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(2):536-540
Semithiobambusurils, which represent a new family of macrocyclic host molecules, have been prepared by a convenient, scalable synthesis. These new cavitands are double functional: they strongly bind a broad variety of anions in their interiors and metal ions at their sulfur‐edged portals. The solid‐state structure of semithiobambus[4]uril with HgCl2 demonstrates the ability of these compounds to form linear chains of coordination polymers with thiophillic metal ions. The crystal structure of semithiobambus[6]uril with tetraphenylphosphonium bromide exhibits the unique anion‐binding properties of the host cavity and the characteristics of the binding site. 相似文献
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Zhen-Dan Shi Omid Motabar Ehud Goldin Ke Liu Noel Southall Ellen Sidransky Christopher P. Austin Gary L. Griffiths Wei Zheng 《Analytical and bioanalytical chemistry》2009,394(7):1903-1909
Alpha-galactosidase A hydrolyzes the terminal alpha-galactosyl moieties from glycolipids and glycoproteins in lysosomes. Mutations
in α-galactosidase cause lysosomal accumulation of the glycosphingolipid, globotriaosylceramide, which leads to Fabry disease.
Small-molecule chaperones that bind to mutant enzyme proteins and correct their misfolding and mistrafficking have emerged
as a potential therapy for Fabry disease. We have synthesized a red fluorogenic substrate, resorufinyl α-d-galactopyranoside, for a new α-galactosidase enzyme assay. This assay can be measured continuously at lower pH values, without
the addition of a stop solution, due to the relatively low pK
a of resorufin (~6). In addition, the assay emits red fluorescence, which can significantly reduce interferences due to compound
fluorescence and dust/lint as compared to blue fluorescence. Therefore, this new red fluorogenic substrate and the resulting
enzyme assay can be used in high-throughput screening to identify small-molecule chaperones for Fabry disease.
Zhen-Dan Shi and Omid Motabar contributed equally to this work 相似文献
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