scholarly journals Observation of conformational changes in ethylene glycol–water complexes by FTIR–ATR spectroscopy and computational studies

AIP Advances ◽  
2018 ◽  
Vol 8 (5) ◽  
pp. 055308 ◽  
Author(s):  
Yu-Cong Guo ◽  
Chen Cai ◽  
Yun-Hong Zhang
Keyword(s):  
Ethylene Glycol ◽  
Conformational Changes ◽  
Computational Studies ◽  
Atr Spectroscopy

Current Challenges and Limitations in the Studies of Intrinsically Disordered Proteins in Neurodegenerative Diseases by Computer Simulations

2020 ◽  
Vol 17 ◽  
Author(s):  
Ibrahim Yagiz Akbayrak ◽  
Sule Irem Caglayan ◽  
Zilan Ozcan ◽  
Vladimir N. Uversky ◽  
Orkid Coskuner-Weber
Keyword(s):  
Neurodegenerative Diseases ◽  
Computer Simulations ◽  
Conformational Changes ◽  
Intrinsically Disordered Proteins ◽  
Disordered Proteins ◽  
Computational Studies ◽  
Accurate Data ◽  
Aggregation Propensity ◽  
Intrinsically Disordered ◽  
Future Developments

: Experiments face challenges in the analysis of intrinsically disordered proteins in solution due to fast conformational changes and enhanced aggregation propensity. Computational studies complement experiments, being widely used in the analyses of intrinsically disordered proteins, especially those positioned at the centers of neurodegenerative diseases. However, recent investigations – including our own – revealed that computer simulations face significant challenges and limitations themselves. In this review, we introduced and discussed some of the scientific challenges and limitations of computational studies conducted on intrinsically disordered proteins. We also outlined the importance of future developments in the areas of computational chemistry and computational physics that would be needed for generating more accurate data for intrinsically disordered proteins from computer simulations. Additional theoretical strategies that can be developed are discussed herein.

scholarly journals Impact of Deuteration and Temperature on Furan Ring Dynamics

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2889
Author(s):  
Przemyslaw Dopieralski ◽  
Iryna V. Omelchenko ◽  
Zdzislaw Latajka
Keyword(s):  
Conformational Changes ◽  
Furan Ring ◽  
Computational Studies ◽  
Significant Progress ◽  
Dynamic Simulations ◽  
Cyclic Molecules ◽  
Ring Dynamics ◽  
Different Temperatures ◽  
Long Time ◽  
Shape And Size

Despite significant progress in conformational analysis of cyclic molecules, the number of computational studies is still limited while most of that available in the literature data have been obtained long time ago with outdated methods. In present research, we have studied temperature driven conformational changes of the furan ring at three different temperatures. Additionally, the effect of deuteration on the ring dynamics is discussed; in addition, the aromaticity indices following the Bird and HOMA schemes are computed along all trajectories. Our ab initio molecular dynamic simulations revealed that deuteration has changed the furan ring dynamics and the obvious consequences; in addition, the shape and size of molecule are expected to be different.

Conformational changes of protein adsorbed on polyurethane studied by ftir-atr spectroscopy

1988 ◽  
Vol 94 (1-6) ◽  
pp. 343-347 ◽  
Author(s):  
Mila Nocentini ◽  
R. Michael Gendreau ◽  
Krishnan K. Chittur
Keyword(s):  
Conformational Changes ◽  
Atr Spectroscopy

Studies on the conformational changes of metalloproteins induced by electrons in water-ethylene glycol solutions at low temperatures

1975 ◽  
Vol 379 (2) ◽  
pp. 512-516 ◽  
Author(s):  
L.A. Blumenfeld ◽  
D.S. Burbaev ◽  
R.M. Davydov ◽  
L.N. Kubrina ◽  
A.F. Vanin ◽  
...  
Keyword(s):  
Ethylene Glycol ◽  
Conformational Changes ◽  
Low Temperatures

scholarly journals Binding of sorbitol 6-phosphate and of fructose 1-phosphate to the regulatory protein of liver glucokinase

1992 ◽  
Vol 286 (1) ◽  
pp. 253-256 ◽  
Author(s):  
A Vandercammen ◽  
M Detheux ◽  
E Van Schaftingen
Keyword(s):  
Ethylene Glycol ◽  
Conformational Changes ◽  
Binding Assay ◽  
Regulatory Protein ◽  
Free Ligand ◽  
Phosphate Esters ◽  
Poly Ethylene Glycol ◽  
Apparent Affinity ◽  
Poly Ethylene ◽  
Scatchard Plots

Using a binding assay in which the ligand-protein complex is separated from free ligand by precipitation with poly(ethylene glycol) 6000, we found that the regulatory protein of rat liver glucokinase bound close to 1 mol of radiolabelled sorbitol 6-phosphate, a negative effector, or of fructose 1-phosphate, a positive effector, per mol of regulatory protein. Scatchard plots were linear, the dissociation constant being 0.3 microM for both phosphate esters. Sorbitol 6-phosphate and fructose 1-phosphate competed with each other for the binding. Competition was also observed with psicose 1-phosphate, ribitol 5-phosphate, arabitol 5-phosphate and 3-phosphoglycerate, all of which are known to affect the inhibition exerted by the regulatory protein. At a concentration of 10%, poly(ethylene glycol) 6000 decreased the concentration of regulatory protein causing 50% inhibition to a larger extent in the absence (12-fold) than in the presence (3-fold) of a saturating concentration of fructose 6-phosphate, another negative effector. Furthermore, it increased by about 3-fold the apparent affinity for inhibitory phosphate esters, indicating that it induced conformational changes of the regulatory protein.

scholarly journals Host–guest complexes of conformationally flexible C-hexyl-2-bromoresorcinarene and aromatic N-oxides: solid-state, solution and computational studies

2018 ◽  
Vol 14 ◽  
pp. 1723-1733 ◽  
Author(s):  
Rakesh Puttreddy ◽  
Ngong Kodiah Beyeh ◽  
S Maryamdokht Taimoory ◽  
Daniel Meister ◽  
John F Trant ◽  
...  
Keyword(s):  
Solid State ◽  
Conformational Changes ◽  
Form Solution ◽  
Solution Phase ◽  
Computational Studies ◽  
X Ray Diffraction ◽  
X Ray ◽  
H Nmr ◽  
Additional Stability ◽  
Electron Donating Groups

Host–guest complexes of C-hexyl-2-bromoresorcinarene (BrC6) with twelve potential aromatic N-oxide guests were studied using single crystal X-ray diffraction analysis and 1H NMR spectroscopy. In the solid state, of the nine obtained X-ray crystal structures, eight were consistent with the formation of BrC6-N-oxide endo complexes. The lone exception was from the association between 4-phenylpyridine N-oxide and BrC6, in that case the host forms a self-inclusion complex. BrC6, as opposed to more rigid previously studied C-ethyl-2-bromoresorcinarene and C-propyl-2-bromoresorcinarene, undergoes remarkable cavity conformational changes to host different N-oxide guests through C–H···π(host) interactions. In solution phase CD3OD/CDCl3 (1:1 v/v), all twelve N-oxide guests form endo complexes according to 1H NMR; however, in more polar CD3OD/DMSO-d 6 (9:1 v/v), only three N-oxides with electron-donating groups form solution-phase endo complexes with BrC6. In solid-state studies, 3-methylpyridine N-oxide+BrC6 crystallises with both the upper- and lower-rim BrC6 cavities occupied by N-oxide guests. Computational DFT-based studies support that lower-rim long hexyl chains provide the additional stability required for this ditopic behaviour. The lower-rim cavity, far from being a neutral hydrophobic environment, is a highly polarizable electrostatically positive surface, aiding in the binding of polar guests such as N-oxides.

scholarly journals CO2 Solubility in Organophosphate Physical Solvents Wherein Alkyl Groups Are Replaced with Poly(Ethylene Glycol) Groups

2019 ◽  
Author(s):  
Robert Thompson ◽  
Jeffrey T. Culp ◽  
Surya Prakash Tiwari ◽  
Wei Shi ◽  
Nicholas Siefert ◽  
...  
Keyword(s):  
Ethylene Glycol ◽  
Carbon Capture ◽  
Co2 Absorption ◽  
Computational Studies ◽  
Poly Ethylene Glycol ◽  
Co2 Solubility ◽  
Fractional Free Volume ◽  
Interaction Sites ◽  
Alkyl Groups ◽  
Poly Ethylene

Previous success in improving the CO2 capacity of physical solvents for pre-combustion carbon capture by imparting poly(ethylene glycol) (PEG) functionality led us to compare tributyl phosphate (TBP), tri-isobutyl phosphate (TiBP) and three analogous organophosphate solvents in which the length of PEG-substitution was varied. The PEG-substituted solvents proved to have acceptable densities and viscosities for the application of interest, but all three solvents showed poorer CO2 absorption than TBP or TiBP. Inclusion of hydrophilic PEG groups in solvents (1) – (3) also led to the undesired absorption of larger amounts of water from humidified N2 compared to TBP and TiBP. Computational studies of the analogous organophosphate solvents revealed that all solvents had the lowest partial negative charges, closest CO2 interaction, and largest CO2 interaction energy at the double bonded phosphoryl O atom. The fractional free volumes were computed and was found to be largest for TiBP and grew progressively smaller as the length of the PEG group grew longer in solvents (1) – (3). Although introducing PEG groups to these molecules increased the number of interaction sites with CO2, solvents (1) – (3) showed poorer CO2 absorption than TBP and TiBP due to their decreased solvent fractional free volume.

Spectroscopic and Computational Studies of Aqueous Ethylene Glycol Solution Surfaces

2005 ◽  
Vol 109 (2) ◽  
pp. 811-818 ◽  
Author(s):  
Elizabeth L. Hommel ◽  
John K. Merle ◽  
Gang Ma ◽  
Christopher M. Hadad ◽  
Heather C. Allen
Keyword(s):  
Ethylene Glycol ◽  
Computational Studies ◽  
Aqueous Ethylene Glycol ◽  
Glycol Solution
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