A. S. Ivanovsky, V. I. Timofeev, A. V. Kalach, Y. V. Kordonskaya, M. A. Marchenkova, Y. V. Pisarevsky, Y. A. Dyakova, M. V. Kovalchuk
{"title":"Development of Subunit Vaccine against African Swine Fever Virus Based on CD2v Protein Using Immunoinformatics and Molecular Dynamics Methods","authors":"A. S. Ivanovsky, V. I. Timofeev, A. V. Kalach, Y. V. Kordonskaya, M. A. Marchenkova, Y. V. Pisarevsky, Y. A. Dyakova, M. V. Kovalchuk","doi":"10.1134/S1063774524601953","DOIUrl":"10.1134/S1063774524601953","url":null,"abstract":"<p>A subunit vaccine against African swine fever virus (ASFV) was computationally designed using immunoinformatics and molecular dynamics methods. The three–dimensional structure of the selected immunogenic CD2v protein of ASFV was modeled and its topology relative to the membrane was predicted. The B- and T-cell epitopes for the outer-membrane part of CD2v were predicted and their immunogenicity, allergenicity, and toxicity were evaluated. For the development of a subunit vaccine, the least variable site was identified based on the analysis of the conservancy of the predicted epitopes. For the selected outer-membrane region, its stability in an aqueous salt solution was evaluated by molecular dynamics methods, which demonstrated its structural stability. The immunomodulation study showed that the developed vaccine candidate can cause a persistent immune response and does not induce a cytokine storm.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"69 6","pages":"877 - 885"},"PeriodicalIF":0.6,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143423422","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Three-Dimensional Reconstruction of Helical Structures from Small-Angle X-ray Scattering Data","authors":"V. A. Grigorev, P. V. Konarev, V. V. Volkov","doi":"10.1134/S106377452460203X","DOIUrl":"10.1134/S106377452460203X","url":null,"abstract":"<p>Helical particles are of interest because of their similarity to real nanostructures that are formed in processes of self-organization of biopolymers (for example, carrageenans, DNA, etc.). On the other hand, the determination of the structural parameters of such particles from small-angle X-ray scattering data is a complex issue due to the poor conditionality of the inverse problem. This is evident from the practice of using the well-known bead modeling programs. The study considers a modification of the search algorithm in a limited area of space and the behavior of the solutions depending on the parameters of the objective function responsible for the connectivity of the structure, the weight scheme for the scattering intensity curve, and the angular range of the data. The stability of the solutions was statistically assessed using a sequential model search by varying the weights of the penalty terms. The empirical dependences of the optimal values of the search parameters on the parameters of the pair distance distribution curves were determined.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"69 6","pages":"851 - 860"},"PeriodicalIF":0.6,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143423466","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Hydrazine Sulfate Polymorphic Modifications: Liquid Phase Crystallization and Some Properties","authors":"M. V. Kudryashov, P. D. Drozhilkin, N. V. Somov","doi":"10.1134/S1063774524602119","DOIUrl":"10.1134/S1063774524602119","url":null,"abstract":"<p>The formation of orthorhombic and monoclinic polymorphic modifications of hydrazine sulfate from an aqueous solution in the temperature range from 5 to 35°C was studied. A curve of the hydrazine sulfate solubility in water in the range of 5–25°C was obtained. It is shown that, with a decrease in the growth temperature, the mass fraction of precipitated monoclinic hydrazine sulfate crystals increases. A possible temperature-induced transition from the orthorhombic to the monoclinic modification was detected when cooling to the boiling temperature of liquid nitrogen.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"69 7","pages":"1169 - 1172"},"PeriodicalIF":0.6,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422982","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. L. Kozlovskiy, M. V. Zdorovets, K. K. Kadyrzhanov
{"title":"Retraction Note: Synthesis and Properties of Fe/Ni Nanotubes","authors":"A. L. Kozlovskiy, M. V. Zdorovets, K. K. Kadyrzhanov","doi":"10.1134/S1063774524060014","DOIUrl":"10.1134/S1063774524060014","url":null,"abstract":"","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"69 6","pages":"1007 - 1007"},"PeriodicalIF":0.6,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143423491","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
G. N. Kozhemyakin, S. A. Kiiko, A. V. Kiiko, V. V. Artemov, I. S. Volchkov
{"title":"Bi Nanostructures Obtained on Si Substrates by Thermal Evaporation","authors":"G. N. Kozhemyakin, S. A. Kiiko, A. V. Kiiko, V. V. Artemov, I. S. Volchkov","doi":"10.1134/S1063774524602077","DOIUrl":"10.1134/S1063774524602077","url":null,"abstract":"<p>Low dimension Bi structures were obtained on Si(100) substrates by thermal evaporation in Ar at 10‒20 s deposition time. The sizes and distribution density of Bi nano- and microcrystals were determined by computer processing of electron SEM-images. The nanocrystal density was larger than the microcrystal density by a factor of 260. The decrease of the nanocrystal density by a factor of 2 with the increase of their sizes was observed with the increase up to 20 s deposition time. X-ray diffraction analysis has revealed oxide layers on Bi nanocrystals and the Si substrate surface. The decrease of Bi nanocrystals sizes and the increase of their density on the Si substrates as compared of deposition on glassy carbon substrates was established.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"69 6","pages":"939 - 944"},"PeriodicalIF":0.6,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143423373","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
V. V. Semenov, N. V. Zolotareva, N. M. Lazarev, B. I. Petrov, G. K. Fukin, A. V. Cherkasov, T. I. Lopatina, T. I. Kulikova, T. A. Kovylina, E. N. Razov
{"title":"Crystallization of Aminium Salts and Amides of Trifluoroacetic Acid. Molecular Structure of Ethylenediamine N,N'-Bis(trifluoroacetyl)","authors":"V. V. Semenov, N. V. Zolotareva, N. M. Lazarev, B. I. Petrov, G. K. Fukin, A. V. Cherkasov, T. I. Lopatina, T. I. Kulikova, T. A. Kovylina, E. N. Razov","doi":"10.1134/S1063774524601692","DOIUrl":"10.1134/S1063774524601692","url":null,"abstract":"<p>Trifluoroacetamide CF<sub>3</sub>C(O)NH<sub>2</sub>, N,N'-bis(trifluoroacetyl)ethylenediamine CF<sub>3</sub>C(O)NHCH<sub>2</sub>CH<sub>2</sub>HN(O)CCF<sub>3</sub>, trifluoroacetyl-2-aminoethanol CF<sub>3</sub>C(O)NHCH<sub>2</sub>CH<sub>2</sub>ОН, and 1,2-bis(trifluoroacetylaminoethoxy)ethane CF<sub>3</sub>C(O)NHCH<sub>2</sub>CH<sub>2</sub>ОCH<sub>2</sub>CH<sub>2</sub>ОCH<sub>2</sub>CH<sub>2</sub>НN(O)CCF<sub>3</sub> were synthesized by the thermal decomposition (200–250°С, Ar) of the corresponding ammonium and aminium salts, such as ammonium trifluoroacetate CF<sub>3</sub>C(O)O<sup>‒ +</sup>NH<sub>4</sub>, N,N'-ethylenediamine bis(trifluoroacetate) CF<sub>3</sub>COO<sup>‒ +</sup>NH<sub>3</sub>CH<sub>2</sub>CH<sub>2</sub>H<sub>3</sub>N<sup>+ ‒</sup>OOCCF<sub>3</sub>, 2-aminoethanol trifluoroacetate CF<sub>3</sub>COO<sup>‒ +</sup>NH<sub>3</sub>CH<sub>2</sub>CH<sub>2</sub>ОН, and 1,2-bis(aminoethoxy)ethane bis(2-trifluoroacetate) CF<sub>3</sub>COO<sup>‒ +</sup>NH<sub>3</sub>CH<sub>2</sub>CH<sub>2</sub>ОCH<sub>2</sub>CH<sub>2</sub>ОCH<sub>2</sub>CH<sub>2</sub>Н<sub>3</sub>N<sup>+ ‒</sup>OOCCF<sub>3</sub>. The synthesized compounds were characterized by elemental analysis, powder X-ay diffraction, IR and NMR spectroscopy, mass spectrometry, thermogravimetry, optical and scanning electron microscopy. The molecular structure of ethylenediamine N,N'-bis(trifluoroacetate) was determined.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"69 7","pages":"1067 - 1076"},"PeriodicalIF":0.6,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143423024","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
I. S. Pavlov, M. A. Artamonov, V. V. Artemov, A. S. Kumskov, E. Yu. Marchukov, A. L. Vasiliev
{"title":"Peculiarities of the Formation of Defects Initiating Fatigue Faults in Granular Alloy EP741NP","authors":"I. S. Pavlov, M. A. Artamonov, V. V. Artemov, A. S. Kumskov, E. Yu. Marchukov, A. L. Vasiliev","doi":"10.1134/S1063774524602351","DOIUrl":"10.1134/S1063774524602351","url":null,"abstract":"<p>The EP741NP alloy samples destroyed during fatigue testing have been studied by transmission electron microscopy, energy-dispersive X-ray microanalysis, and electron diffraction. The composition and crystal structure of defects detected at the fatigue crack boundaries have been thoroughly examined. It has been shown that these defects have mainly the morphology of elongated flat “carpets” containing NiO, CTi<sub><i>x</i></sub>Nb<span>(_{{1 - x}})</span>, amorphous AlO<sub><i>x</i></sub>, HfO<sub>2</sub>, α-Al<sub>2</sub>O<sub>3</sub>, β-Al<sub>2</sub>O<sub>3</sub>, Al<sub>2</sub>MgO<sub>4</sub>, Co<sub>7</sub>Mo<sub>6</sub>, Co<sub>3</sub>O<sub>4</sub>, S<sub>4</sub>Ti<sub>3</sub>, NbO<sub>2</sub>, TiO<sub>2</sub>, and amorphous regions containing C, O, Ca, S, Na, and Cl. Assumptions concerning the source and time of formation of the investigated defects have been made.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"69 6","pages":"794 - 803"},"PeriodicalIF":0.6,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143423280","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Monitoring the Formation of Microcrystal Suspensions of Proteins Used in Serial Microcrystallography by Small-Angle X-ray Scattering","authors":"P. V. Konarev, G. S. Peters, V. R. Samygina","doi":"10.1134/S1063774524602247","DOIUrl":"10.1134/S1063774524602247","url":null,"abstract":"<p>Serial crystallography, which has been extensively developed in the past years, makes it possible to study dynamic processes occurring in protein molecules. The method is implemented at fourth-generation synchrotron sources or free electron lasers and it requires suspensions of microcrystals. It was demonstrated that small-angle X-ray scattering can be used to monitor the formation of such suspensions in crystallization conditions as exemplified by lysozyme.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"69 6","pages":"871 - 876"},"PeriodicalIF":0.6,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143423385","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
I. A. Filippov, A. A. Karmanov, N. D. Yakushova, E. I. Gurin, A. S. Komolov, I. A. Pronin
{"title":"Investigation of the Parameters of the Zinc Oxide Band Structure under High-Energy Mechanical Grinding","authors":"I. A. Filippov, A. A. Karmanov, N. D. Yakushova, E. I. Gurin, A. S. Komolov, I. A. Pronin","doi":"10.1134/S106377452460162X","DOIUrl":"10.1134/S106377452460162X","url":null,"abstract":"<p>A controlled modification of the parameters of the zinc oxide band structure has been demonstrated using the methods and approaches of nanostructure engineering by varying the duration of high-energy mechanical grinding. It has been shown that an increase in the dispersion time increases the monodispersity of ultrafine ZnO powder particles. A decrease in the zinc oxide band gap with increasing grinding duration is established based on spectrophotometric investigations. A nonmonotonic time dependence of the top of the valence band, as well as a high-energy shift of the valence and conduction bands for all dispersion durations, are demonstrated using experimental X-ray photoelectron spectroscopy data.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"69 7","pages":"1162 - 1168"},"PeriodicalIF":0.6,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143423384","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
V. A. Postnikov, N. I. Sorokina, G. A. Yurasik, T. A. Sorokin, A. A. Kulishov, M. S. Lyasnikova, V. V. Popova, E. A. Svidchenko, N. M. Surin, O. V. Borshchev
{"title":"Crystals of 4,7-Bis(2,5-dimethyl-[1,1'-biphenyl]-4-yl)benzothiadiazole and Its Derivative with Terminal n-Hexyl Substitutes: Growth, Structure, Thermal and Absorption/Fluorescent Properties","authors":"V. A. Postnikov, N. I. Sorokina, G. A. Yurasik, T. A. Sorokin, A. A. Kulishov, M. S. Lyasnikova, V. V. Popova, E. A. Svidchenko, N. M. Surin, O. V. Borshchev","doi":"10.1134/S1063774524602028","DOIUrl":"10.1134/S1063774524602028","url":null,"abstract":"<p>The crystallization and absorption/fluorescent properties of linear conjugated molecules derived from 2,1,3-benzothiadiazole, specifically, 4,7-bis(2,5-dimethyl-[1,1'-biphenyl]-4-yl)benzothiadiazole (Ph-Xy-BTD) and 4,7-bis(4'-hexyl-2,5-dimethyl-[1,1'-biphenyl]-4-yl)benzothiadiazole (Hex-Ph-Xy-BTD), have been studied. The synthesis of a new derivative of Hex-Ph-Xy-BTD is described. It was found that the presence of terminal <i>n</i>-hexyl substituents in Hex-Ph-Xy-BTD reduces the melting temperature, increases solubility, and has a positive effect on crystallization as compared to Ph-Xy-BTD. Hex-Ph-Xy-BTD single crystals were grown from a hexane solution, and their structure was elucidated using single-crystal X-ray diffraction, confirming a monoclinic system (sp. gr. <i>P</i>2<sub>1</sub>/<i>c</i>, Z = 4). Absorption and fluorescence spectra were obtained and analyzed for solutions in tetrahydrofuran, as well as for the Ph-Xy-BTD and Hex-Ph-Xy-BTD crystals, along with the study of the quantum yield and fluorescence lifetime.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"69 6","pages":"955 - 966"},"PeriodicalIF":0.6,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143423283","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}