Molecular dynamics investigation of ivermectin bound to importin alpha/beta heterodimer

2021 ◽  
pp. 1-8
Author(s):  
Mossammad U. C. Sultana ◽  
Md. Giash Uddin ◽  
Md. Billal Hossain ◽  
Md Ackas Ali ◽  
Zannatul Ferdous Sonia ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Importin Alpha ◽  
Alpha Beta

scholarly journals Структура межфазной границы alpha-beta в твердом растворе PdCu

2020 ◽  
Vol 62 (1) ◽  
pp. 53
Author(s):  
В.М. Иевлев ◽  
А.С. Прижимов ◽  
А.И. Донцов
Keyword(s):  
Molecular Dynamics ◽  
Solid Solution ◽  
Electron Diffraction ◽  
Fast Electron ◽  
Diffraction Method ◽  
Orientation Relation ◽  
Β Phase ◽  
Phase Coordinates ◽  
Interfacial Dislocations ◽  
Alpha Beta

In accordance with the orientation relation (110),<001>β || (111),<110> α, established by the fast electron diffraction method between ordered (β) and disordered (α) phases in the Pd – 57 at .% Cu solid solution foil , the atomic structure of the interface is modeled by molecular dynamics. It is found that the structural and dimensional mismatch is compensated by interfacial dislocations with Burgers vectors a / 2 <111> in β-phase coordinates.

Tubulin electrostatics and isotype specific drug binding

2008 ◽  
Vol 86 (4) ◽  
pp. 635-640 ◽  
Author(s):  
J A Tuszyński ◽  
W Malinski ◽  
E J Carpenter ◽  
T Luchko ◽  
J Torin Huzil ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dipole Moment ◽  
Drug Binding ◽  
Specific Drug ◽  
Net Charge ◽  
Atomic Structures ◽  
Spatial Charge ◽  
Typical Distances ◽  
Alpha Beta ◽  
Physical Consequences

We present the results of molecular dynamics computations based on the atomic structures of tubulin. The values of the net charge, the spatial charge distributions, and the dipole moment components are reported for tubulin alpha–beta dimers. The physical consequences of these results and subsequent computations are discussed for microtubules in terms of the effects on test charges, test dipoles, and neighbouring microtubules. Our calculations indicate typical distances over which electrostatic effects can be felt by biomolecules, ions, and other microtubules. We also demonstrate the importance of electrostatics in the interaction between microtubules and drugs such as taxanes and colchicine. PACS Nos.: 82.35.Rs, 87.14.Ee, 87.15.Aa, 87.15.By, 82.39.–h, 77.84.Jd

Phase Transformations in Ti-7w/oMo-3w/oMe Alloy

1974 ◽  
Vol 32 ◽  
pp. 514-515
Author(s):  
S. Fujishiro
Keyword(s):  
Electron Microscopy ◽  
Mechanical Properties ◽  
Transmission Electron Microscopy ◽  
Tensile Strength ◽  
Mechanical Processing ◽  
Ray Method ◽  
X Ray ◽  
Transmission Electron ◽  
Water Quench ◽  
Alpha Beta

The mechanical properties of three titanium alloys (Ti-7Mo-3Al, Ti-7Mo- 3Cu and Ti-7Mo-3Ta) were evaluated as function of: 1) Solutionizing in the beta field and aging, 2) Thermal Mechanical Processing in the beta field and aging, 3) Solutionizing in the alpha + beta field and aging. The samples were isothermally aged in the temperature range 300° to 700*C for 4 to 24 hours, followed by a water quench. Transmission electron microscopy and X-ray method were used to identify the phase formed. All three alloys solutionized at 1050°C (beta field) transformed to martensitic alpha (alpha prime) upon being water quenched. Despite this heavily strained alpha prime, which is characterized by microtwins the tensile strength of the as-quenched alloys is relatively low and the elongation is as high as 30%.

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