DFT-study of pressure-induced phase transition in L-threonine

Prazyan, Tigran L.; Zhuravlev, Yu. N.; Golovko, Ol'ga; Obolonskaya, O. S.

doi:10.1016/j.molstruc.2019.06.077

Cited by 7 publications

(9 citation statements)

References 43 publications

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“…Энергетический минимум E 0 , равновесный объем V 0 , объемный модуль B 0 и его первая производная B 1 , полученные методом PBE+D3 кристалла L-лейцина в сравнении с ранее полученными параметрами кристаллов L-треонина [6] и L-аланина [5] Кристалл Как следует из таблицы 2, с уменьшением объема элементарной ячейки и уменьшением количества функциональных групп в молекулах аминокислот L-форм наблюдается соответствующее увеличение объемного модуля и, как следствие, уменьшение его первой производной.…”

Section: таблицаunclassified

“…L-лейцин 239.2 68.9 34.8 22.4 L-треонин [6] 269.9 52.2 158.7 35.6 L-аланин [5] 142.0 59.6 132.4 33.6…”

Section: таблицаmentioning

confidence: 99%

“…Экспериментальные методы исследования практически важных характеристик аминокислот являются чрезвычайно важными, вместе с тем теоретические методы исследования их удачно дополняют в части описания фундаментальных и прогнозирования на этой основе новых свойств. Ранее были выполнены теоретические исследования [5,6]…”

Section: Introductionunclassified

“…В настоящей работе выбрано распространенное 4-параметрическое уравнение состояния Берча-Мурнагана. В таблице 2 приведены рассчитанные теоретические методом PBE+D3 равновесные энергии, объемы, объемные модули и их первые производные для L-лейцина в сравнении с рассчитанными ранее тем же методом для кристаллов L-аланина [5] и L-треонина [6].…”

Section: Introductionunclassified

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DFT-Study of Structural, Mechanical, and Electronic Properties of L-leucine under Pressure

Prazyan¹,

Zhuravlev²,

Golovko³

2020

Известия АлтГУ

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In this paper, the study of the properties of L-leucine crystal is carried out using the density functional theory with PBE exchange-correlation functional with consideration of the van der Waals forces according to the Grimme scheme in option D3 (BJ). The calculations are based on the linear combination method of atomic orbitals and performed using the CRYSTAL’17 software package. The structural and electronic properties of L-leucine crystal under pressure are investigated, and the equation of state for the pressure ranges from 0 to 4 GPa is obtained. The constructed equation of state shows that anomalies are observed due to changes in the unit cell parameter a directed across the layers of molecules, as well as due to the angle p. It has been suggested that a possible complication of the structure of L-shaped amino acid molecules by functional groups is associated with the bulk modulus B0 and its first derivative B1. Using the calculated compressibility modulus as an example, it is shown that the highest compressibility is observed along the c axis, which directed along the orientation of the molecules in the unit cell of the L-leucine crystal. The observed compressibility is four and five times higher than the compressibility in L-alanine and L-threonine, respectively. An analysis of the dependence of electronic properties on pressure, such as the effective charges of functional groups, the band gap, and the location of the peaks of the density of states, demonstrates that the above properties do not undergo noticeable changes in the pressure range from 0 to 4 GPa.

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Section: таблицаunclassified

“…L-лейцин 239.2 68.9 34.8 22.4 L-треонин [6] 269.9 52.2 158.7 35.6 L-аланин [5] 142.0 59.6 132.4 33.6…”

Section: таблицаmentioning

confidence: 99%

Section: Introductionunclassified

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DFT-Study of Structural, Mechanical, and Electronic Properties of L-leucine under Pressure

Prazyan¹,

Zhuravlev²,

Golovko³

2020

Известия АлтГУ

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“…Further, it can be used to know the feasibility of a reaction. [ 22 , 23 , 24 , 25 ] Screening and docking protocols are important tools in the designing and development of novel hit molecules. This approach is used to find best molecule based on binding energy (kcal/mol).…”

Section: Introductionmentioning

confidence: 99%

Investigate the interaction of testosterone/progesterone with ionic liquids on varying the anion to combat COVID‐19: Density functional theory calculations and molecular docking approach

Kumari

Kumar

Bahadur

et al. 2021

J of Physical Organic Chem

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Hormones like testosterone and progesterone in the humans play significant role in the regulation of various biological processes like the body growth, reproduction, and others. In last two decades, researchers are using ionic liquids (ILs) extensively in different areas of sciences, and they are a novel class of compounds as well as their polarity can be tuned. ILs are multidisciplinary in nature and can be used in chemistry, materials science, chemical engineering, and environmental science. Further, ILs are being explored to increase the solubility of drugs or biological potential molecules. Testosterone and progesterone are found to be not very polar in nature; therefore, the authors attempt to increase the solubility of testosterone and progesterone via interaction with ILs. It was studied with density functional theory calculations using Gaussian, and an increase in the value of dipole moment is observed for the complex of testosterone/progesterone with the ILs in comparison of individual one. The optimization energy and other thermodynamic energies of the ILs (IL1‐IL3), testosterone (T), testosterone‐IL (T‐IL1 to T‐IL3), progesterone (P), and progesterone‐ILs (P‐IL1 to P‐IL3) are found to be negative. Further, the change in free energy for the formation of complexes at room temperature is calculated. Further, the authors have investigated the synergistic effect of testosterone and progesterone against the main protease of new coronavirus using molecular docking. It is observed that the testosterone‐ IL1 {IL1‐3‐(2‐hydroxyethyl)‐1‐methyl‐1H‐imidazol‐3‐ium 2,4,6‐trinitrophenolate} is found to be prominent against the main protease of SARS‐CoV‐2.

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Intermolecular interaction study of l-Threonine in polar aprotic Solvent: Experimental and theoretical study

Chetry

Devi

2021

Journal of Molecular Liquids

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DFT-study of pressure-induced phase transition in L-threonine

Cited by 7 publications

References 43 publications

DFT-Study of Structural, Mechanical, and Electronic Properties of L-leucine under Pressure

DFT-Study of Structural, Mechanical, and Electronic Properties of L-leucine under Pressure

Investigate the interaction of testosterone/progesterone with ionic liquids on varying the anion to combat COVID‐19: Density functional theory calculations and molecular docking approach

Intermolecular interaction study of l-Threonine in polar aprotic Solvent: Experimental and theoretical study

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