Kristallografiya

The results of crystal growth of para-quaterphenyl (4P) and its derivative – 4,4''-bis(trimethylsilyl)-para-quaterphenyl (TMS-4P-TMS) from solutions are presented. It has been established that TMS-4P-TMS crystals exhibit better growth characteristics compared to 4P. Parameters of phase transitions of 4P and TMS-4P-TMS in closed crucibles were refined using the method of differential scanning calorimetry. The crystal structure of TMS-4P-TMS in the triclinic space group P1 (Z = 2) has been decrypted for the first time using single-crystal X-ray diffraction and studied over a wide temperature range. Crystallographic analysis of the studied compounds in crystals was performed using the Hirshfeld surface method, and modeling of intermolecular interactions was conducted.

V. A. Postnikov

N. I. Sorokina

M. S. Lyasnikova

G. A. Yurasik

A. A. Kylishov

T. A. Sorokin

O. V. Borshchev

E. A. Svidchenko

N. M. Surin

Кристаллография

Crystals of para-quaterphenyl and its trimethylsilyl derivative. I. Growth from solutions, structure and crystal chemical analysis by the Hirschfeld surface method

对四联苯及其三甲基硅烷衍生物的晶体。I. 从溶液中生长、结构及通过Hirschfeld表面方法进行的晶体化学分析

The crystal structure of the metallocarboxypeptidase T from Thermoactinomyces vulgaris complex with L-phenylactate was obtained with a resolution of 1.73 Å. Unlike pancreatic carboxypeptidase A, which binds one L-phenylactate molecule, in complex with CPT, the ligand occupies both S1 and S1ʹ sites of the active center simultaneously. In this case, conformational changes occur that differ from the changes caused by the alternate occupation of the S1 and S1ʹ sites by BOC-leucine and benzylsuccinic acid. These changes concern the residues E277, E59, L254, G192, S127 and Y218 and reach a span of 0.77 Å. A conclusion is made about the possible role of these residues in the recognition and catalysis of substrates by carboxypeptidase T.

V. Kh. Akparov

G. E. Konstantinova

V. I. Timofeev

M. B. Shvetsov

I. P. Kuranova

Structure of the carboxypeptidase t from &lt;i&gt;Thermoactinomyces vulgaris&lt;/i&gt; complex with &lt;i&gt;L&lt;/i&gt; - phenyl lactate

来自<i>Thermoactinomyces vulgaris</i>的羧肽酶T与<i>L</i>-苯基乳酸的复合物结构

Crystals of sodium hexafluorosilicate Na2SiF6 millimeter size were grown by the hydrothermal method. According to X-ray diffraction analysis, it was revealed that Na2SiF6 samples are twinned according to the merohedral law and crystallize in sp. gr. P321 with unit cell parameters equal at 295 K a = 8.8582(12), c = 5.0396(11) Å, V = 342.47(17) Å3 on average the results of repeated measurements. A multi-temperature diffraction study of Na2SiF6 was carried out, based on the results of which the temperature dynamics of the optical properties of crystals was calculated. The structural similarity of Na2SiF6 crystals with crystals of the langasite family La3Ga5SiO14 was found. This made it possible to explain the optical activity of Na2SiF6 by considering electron density spirals similar to langasite, twisted around a triple axis of symmetry passing through the origin of the Na2SiF6 cell. The fractures in the temperature dependences of the refractive indices and rotation of the plane of polarization of light are explained by taking into account the anomalous features of interatomic interactions along the triple axis of the crystal cell passing through the Si2(2d) position with coordinates (1/3, 2/3, z). It was found that the main factor influencing the temperature dynamics of optical parameters is the Si2(2d)–F2(6g) distance, which increases abnormally with cooling.

A. P. Dudka

D. N. Karimov

T. G. Golovina

A. F. Konstantinova

The temperature evolution of the atomic structure and the influence of the local environment of atoms on the optical properties of the NA2SIF6 crystal

NA2SIF6晶体的原子结构温度演化及其局部环境对光学性质的影响

Nanowires of FexCoyCu(100–x–y) and FexNiyCu(100–x–y) alloys have been studied. The features of obtaining such structures by the matrix synthesis method have been investigated. Elemental analysis of nanowires grown at sequentially increasing voltages revealed a significant decrease in the amount of copper, as well as a change in the ratio of the main magnetic elements. X-ray phase analysis showed that FeCoCu is a three-component solid solution, while FeNiCu contains three phases of solid solutions: FeCu with copper content up to 80%, FeNi with high iron content, and NiCu in an amorphous or fine-crystalline state with nickel content up to 80%. Mössbauer spectroscopy revealed that the addition of copper can lead to a change in the angle of magnetic moment misalignment in nanowires, which correlates with magnetometry data.

D. R. Khairetdinova

I. M. Doludenko

I. V. Perunov

I. S. Volchkov

L. V. Panina

D. L. Zagorskiy

K. V. Frolov

V. M. Kanevskii

Nanowires made of ternary alloys – synthesis features and magnetic properties

三元合金纳米线的合成特征与磁性

The molecular dynamics of two types of lysozyme octamers was simulated under crystallization conditions in the MARTINI coarse-grained force field. Comparative analysis of the obtained results with the simulation data for the same octamers modelled in the all-atom field Amber99sb-ildn showed that octamer “A” demonstrates greater stability compared to octamer “B” in both force fields. Thus, the results of molecular dynamics simulations of octamers using both force fields are consistent. Despite several differences in the behavior of the protein in different fields, they do not affect the validity of the data obtained using MARTINI. This confirms the applicability of the MARTINI force field for studying crystallization solutions of proteins.

Y. V. Kordonskaya

M. A. Marchenkova

Y. V. Pisarevsky

Y. A. Dyakova

M. V. Kovalchuk

Applicability of the MARTINI coarse-grained force field for simulations of protein oligomers in crystallization solution

MARTINI粗粒化力场在结晶溶液中蛋白质寡聚体模拟中的适用性

A new concept is introduced into crystallography – the polarity of the reticular faces of a crystal. Reticular faces are divided into basic and additional. The basal faces, systematic in a facet system, only increase as the crystal grows. The shape of the crystal is invariant, stable within the limits of its stability and does not affect the state of its equilibrium. Additional faces, on the contrary, shrink and disappear, and therefore are variable extensive parameters of the facet system. They do not form their own system and associate with the basic ones, determining the variation of the facet system. The polar system is nonequilibrium, spontaneously and irreversibly transforms into the final basic facet system and is in quasi-static equilibrium. The habit of a basic crystal of an invariant shape changes during its growth according to the mechanism of translational symmetry.

L. A. Admakin

A. L. Admakin

Polarity of reticular faces and the thermodynamic state of the face system of a crystal

晶体网面极性及其面系的热力学状态

Publication Information	Publisher: Izdatel'stvo Nauka，Publishing cycle: ，Journal Type: journal，Open Access Journals: No
Basic data	Year of publication: 1996，Proportion of original research papers: ，Self Citation Rate:， Gold OA Rate:

Kristallografiya

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Crystals of para-quaterphenyl and its trimethylsilyl derivative. I. Growth from solutions, structure and crystal chemical analysis by the Hirschfeld surface method

Structure of the carboxypeptidase t from <i>Thermoactinomyces vulgaris</i> complex with <i>L</i> - phenyl lactate

The temperature evolution of the atomic structure and the influence of the local environment of atoms on the optical properties of the NA2SIF6 crystal

Nanowires made of ternary alloys – synthesis features and magnetic properties

Applicability of the MARTINI coarse-grained force field for simulations of protein oligomers in crystallization solution

Crystals of para-quaterphenyl and its trimethylsilyl derivative. I. Growth from solutions, structure and crystal chemical analysis by the Hirschfeld surface method

The temperature evolution of the atomic structure and the influence of the local environment of atoms on the optical properties of the NA2SIF6 crystal

Nanowires made of ternary alloys – synthesis features and magnetic properties

Applicability of the MARTINI coarse-grained force field for simulations of protein oligomers in crystallization solution

Polarity of reticular faces and the thermodynamic state of the face system of a crystal