Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study

We present the results of an experimental and computational study of structural changes in two polymorphs of tolazamide {systematic name: 1-[(azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide}, C14H21N3O3S, on cooling to 100 K and reverse heating. No phase transitions occurred in this temperature range. The anisotropy of the thermal expansion was different for the two polymorphs and differed from that reported previously for the hydrostatic compression. The changes in different intermolecular contacts responsible for the strain anisotropy were analysed. Relative shortening of the contacts was related directly to their initial length and reversely to the steric density around them. Increasing steric density is likely to be the driving force for the conformational ordering of the azepane ring under compression.

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Economic Growth: New Problems and New Risks

Voprosy Ekonomiki ◽

10.32609/0042-8736-2006-12-20-37 ◽

2006 ◽

pp. 20-37 ◽

Cited By ~ 6

Author(s):

M. Ershov

Keyword(s):

Economic Growth ◽

Foreign Exchange ◽

Driving Force ◽

Structural Changes ◽

Rate Of Growth

The economic growth, which is underway in Russia, raises new questions to be addressed. How to improve the quality of growth, increasing the role of new competitive sectors and transforming them into the driving force of growth? How can progressive structural changes be implemented without hampering the rate of growth in general? What are the main external and internal risks, which may undermine positive trends of development? The author looks upon financial, monetary and foreign exchange aspects of the problem and comes up with some suggestions on how to make growth more competitive and sustainable.

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Computational Investigations of the Transmembrane Italian-Mutant (E22K) 3A\(\beta_{11 - 40}\) in Aqueous Solution

Communications in Physics ◽

10.15625/0868-3166/28/3/12773 ◽

2018 ◽

Vol 28 (3) ◽

pp. 265 ◽

Cited By ~ 1

Author(s):

Son Tung Ngo

Keyword(s):

Structural Changes ◽

Replica Exchange ◽

Aβ Oligomers ◽

Replica Exchange Molecular Dynamics ◽

Charged Residue ◽

Intermolecular Contacts ◽

Structural Details ◽

Positively Charged ◽

Dynamic Fluctuation ◽

Good Agreement

The Amyloid beta (Aβ) oligomers are characterized as critical cytotoxic materials in Alzheimer’s disease (AD) pathogenesis. Structural details of transmembrane oligomers are inevitably necessary to design/search potential inhibitor due to treat AD. However, the experimental detections for structural modify of low-order Aβ oligomers are precluded due to the extremely dynamic fluctuation of the oligomers. In this project, the transmembrane Italian-mutant (E22K) 3Aβ11-40 (tmE22K 3Aβ11-40) was extensively investigated upon the temperature replica exchange molecular dynamics (REMD) simulations. The structural changes of the trimer when replacing the negative charged residue E22 by a positively charged residue K were monitored over simulation intervals. The oligomer size was turned to be larger and the increase of β-content was recorded. The momentous gain of intermolecular contacts with DPPC molecules implies that tmE22K 3Aβ11-40 easier self-inserts into the membrane than the WT one. Furthermore, the tighter interaction between constituting monomers was indicated implying that the E22K mutation probably enhances the Aβ fibril formation. The results are in good agreement with experiments that E22K amyloid is self-aggregate faster than the WT form. Details information of tmE22K trimer structure and kinetics probably yield the understanding of AD mechanism.

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Driving forces and structural changes of China as a market provider for Korea

Journal of Korea Trade ◽

10.1108/jkt-03-2018-0014 ◽

2018 ◽

Vol 22 (3) ◽

pp. 194-211 ◽

Cited By ~ 1

Author(s):

Yongqi Feng ◽

Tianshu Zhang

Keyword(s):

Steady State ◽

Driving Force ◽

Design Methodology ◽

Structural Changes ◽

Driving Forces ◽

Consumption Expenditure ◽

Input Output ◽

Content Type ◽

Fixed Capital Formation ◽

The Impact

Purpose The purpose of this paper is to provide a better understanding of the driving forces and structural changes of China as a market provider for Korea. This paper gives the answers for the following questions: How do China’s final demands trigger the growth of its imports from Korea? And what’s the impact of China’s final demands on the import in different industries? Design/methodology/approach Based on the Multi-Regional Input-Output model and World Input-Output Table database, this paper constructs the non-competitive imports input-output (IO) table of China to Korea. According to this table, we can calculate the induced imports coefficient and comprehensive induced import coefficients of China’s four final demands for imports from Korea in the 56 industries in China. Findings Among the four driving forces, the strongest one is changes in inventories and valuables. The impact of final consumption expenditure and fixed capital formation is much lower than that of changes in inventories and valuables, but they have a broader impact for the 56 industries. This paper finds out the China’s import induction of the final demands to Korea peaked in 2005 and 2010 and decreased greatly in 2014, so the position of China as market provider for Korea will no longer rise substantially, contrarily it will be in a steady state. Originality/value First, this paper constructs the non-competitive IO table to analyze the market provider issues between two countries and provides practical ways and methods for studies on the issues of imports and market provider. Second, this paper investigates the different roles of four final demands on driving force of China as market provider for Korea and the structural changes of China as a market provider for Korea among 56 industries from 2000 to 2014.

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Experimental and Computational Study of the Electronic Structural Changes in LiTi2O4Spinel Compounds upon Electrochemical Li Insertion Reactions

The Journal of Physical Chemistry B ◽

10.1021/jp040499+ ◽

2005 ◽

Vol 109 (3) ◽

pp. 1130-1134 ◽

Cited By ~ 28

Author(s):

Wonkyung Ra ◽

Masanobu Nakayama ◽

Yoshiharu Uchimoto ◽

Masataka Wakihara

Keyword(s):

Structural Changes ◽

Computational Study ◽

Insertion Reactions

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Effects of oxygenation on the intercalation of 1,10-phenanthroline-5,6/4,7-dione between DNA base pairs: a computational study

Physical Chemistry Chemical Physics ◽

10.1039/c7cp00532f ◽

2017 ◽

Vol 19 (25) ◽

pp. 16638-16649 ◽

Cited By ~ 8

Author(s):

Aurellia Galliot ◽

Adrià Gil ◽

Maria José Calhorda

Keyword(s):

Driving Force ◽

Computational Study ◽

Solvation Energy ◽

Base Pairs ◽

Dna Base ◽

Dna Base Pairs

The effects of oxygen in positions 4,7 and 5,6 of phenanthroline have been studied computationally when this ligand intercalates between DNA base pairs. Our results indicate that solvation energy could be the driving force of the process and thus, it can be also related with the cytotoxicity of the drug.

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Experimental and computational study of crystal structure and thermal expansion of barium hollandites BaM2Ti6O16 (M = Al, Cr, Ga)

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2020.121295 ◽

2020 ◽

Vol 286 ◽

pp. 121295 ◽

Cited By ~ 1

Author(s):

A.V. Knyazev ◽

D.N. Demidov ◽

A.A. Zhakupova

Keyword(s):

Crystal Structure ◽

Thermal Expansion ◽

Computational Study

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Investigation on Driving Force of Ball Bearing Motor

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.778.199 ◽

2015 ◽

Vol 778 ◽

pp. 199-204

Author(s):

Hang Yang ◽

Zheng Wei Zhang ◽

Xin Fang Zhang ◽

Xue Feng Liu ◽

Gang Peng

Keyword(s):

Thermal Expansion ◽

Electromagnetic Force ◽

Driving Force ◽

Ball Bearing ◽

Threshold Current ◽

Working Principle ◽

Driving Torque

To study ball bearing motor working principle, an ingenious experiment was self-designed, which results indicated that the nature for driving torque of the ball bearing motor was thermal expansion rather than electromagnetic force as generally considered. Furthermore, the threshold current and cutoff temperature for the ball bearing motor were found in our experiment.

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Structure, phase transition and negative thermal expansion in ammoniated ZrW2O8

Inorganic Chemistry Frontiers ◽

10.1039/c5qi00292c ◽

2016 ◽

Vol 3 (6) ◽

pp. 856-860 ◽

Cited By ~ 13

Author(s):

Weigang Cao ◽

Qingzhen Huang ◽

Yangchun Rong ◽

You Wang ◽

Jinxia Deng ◽

...

Keyword(s):

Phase Transition ◽

Thermal Expansion ◽

Structural Changes ◽

Negative Thermal Expansion ◽

Structure Phase ◽

Structure Phase Transition

The local structural changes of ZrW2O8 after ammoniation treatment.

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Reductive activation and structural rearrangement in superoxide reductase: a combined infrared spectroscopic and computational study

Physical Chemistry Chemical Physics ◽

10.1039/c4cp00884g ◽

2014 ◽

Vol 16 (27) ◽

pp. 14220-14230 ◽

Cited By ~ 8

Author(s):

M. Horch ◽

A. F. Pinto ◽

T. Utesch ◽

M. A. Mroginski ◽

C. V. Romão ◽

...

Keyword(s):

Computational Methods ◽

Structural Changes ◽

Computational Study ◽

Structural Rearrangement ◽

Superoxide Reductase ◽

Difference Spectroscopy ◽

Combined Approach ◽

Reductive Activation ◽

Infrared Spectroscopic

Local and global structural changes that enable reductive activation of superoxide reductase are revealed by a combined approach of infrared difference spectroscopy and computational methods.

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