Article
Physics, Fluids & Plasmas
Caroline Desgranges, Jerome Delhommelle
Summary: Entropy has attracted interest as a marker for phase transitions and a reaction coordinate. The study focuses on entropy behavior along the vapor-liquid phase coexistence line in ideal and metallic systems, showing differences in entropy between coexisting phases. Systems with many-body effects show a departure from ideality and a greater variation in vaporization entropy with temperature near the critical temperature.
Article
Engineering, Chemical
Hong Peng, James Vaughan, John Vogrin
Summary: Limited research exists on the formation of zeolite LTN under Bayer process pre-desilication conditions. The effect of alkaline and aluminate concentrations on zeolite crystallization was investigated, with LTA and LTN phases forming depending on the concentrations. Experimental results showed phase transformations and characterization of pure phases through NMR and thermal gravimetry, providing information for further development of the Bayer sandy desilication product process.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Physics, Multidisciplinary
Alessio Zaccone
Summary: We present an analytical derivation of the volume fractions for random close packing in both 3D and 2D, and compare the derived values with those reported in the literature using different methods. The derivation suggests that random close packing corresponds to the onset of mechanical rigidity and is determined by the coordination number. The article also points out the possibility of achieving volume fractions above the maximum random jammed state by creating some order, with the coordination number at the fcc limit acting as a boundary condition.
PHYSICAL REVIEW LETTERS
(2022)
Article
Geology
Fred Gaidies, Freya R. George
Summary: By studying the compositional growth zoning geometry of garnet porphyroblasts in a mica schist, researchers gained insights into the growth rates of individual crystals, departure from equilibrium, and interface mobility. The study found that garnet growth exhibited size-dependent patterns at macroscopic scales, with smaller crystals experiencing decreased growth rates. Additionally, the presence of abundant graphite in the rock matrix may have hindered the mobility of the garnet-matrix interface.
Article
Chemistry, Multidisciplinary
Yuliya Kordonskaya, Vladimir I. Timofeev, Yulia A. Dyakova, Margarita A. Marchenkova, Yury Pisarevsky, Svetlana Yu. Silvestrova, Mikhail Kovalchuk
Summary: An analysis of thermolysin's crystal structure identified four potential precursor clusters. By using molecular dynamics and analyzing root mean square fluctuation, root mean square deviation, and radius of gyration, the most stable hexamer, which serves as a precursor cluster, was determined. The significance of establishing the structure of the thermolysin precursor cluster in understanding the crystal formation mechanism is emphasized.
MENDELEEV COMMUNICATIONS
(2023)
Review
Cell Biology
Yuxuan Li, Taoyu Chen, Kaiqing You, Tao Peng, Tingting Li
Summary: Life is composed of functional biomolecules, such as proteins and nucleic acids, which can undergo liquid-liquid phase separation to form liquid droplets. These droplets can transition into solid-like biomolecular condensates, which exist in physiological and pathological conditions. The formation of solid-like condensates, also known as detergent-insoluble aggregates, is not fully understood. Recent research has shown that the transition from a liquid to solid phase is crucial for the formation of these condensates. This review summarizes the sequence regions and solution conditions that impact the phase transition, as well as the methods used to study solid phase components.
AMERICAN JOURNAL OF PHYSIOLOGY-CELL PHYSIOLOGY
(2023)
Article
Chemistry, Inorganic & Nuclear
Jon Pascual-Colino, Benat Artetxe, Garikoitz Beobide, Oscar Castillo, Maria Luz Fidalgo-Mayo, Ainhoa Isla-Lopez, Antonio Luque, Sandra Mena-Gutierrez, Sonia Perez-Yanez
Summary: This study investigates the initial stages of zirconium-carboxylate clustering process in alcohol/water mixtures. By controlling the chemistry, six new compounds have been isolated, providing a new building block for the design of metal-organic materials.
INORGANIC CHEMISTRY
(2022)
Article
Polymer Science
Nicolas Maria, Yogesh Patil, George Polymeropoulos, Anatoly Peshkov, Valentin Rodionov, Jon Maiz, Nikos Hadjichristidis, Alejandro J. Mueller
Summary: This study investigates how chain topology can induce different polymorphic behaviors in PVDF-based materials. It is found that tailoring chain topology can lead to exclusive ss-phase formation, providing a potential path for future piezoelectric applications.
EUROPEAN POLYMER JOURNAL
(2022)
Article
Engineering, Chemical
Weiyi Su, Guangchao Hua, Yiwei Zhou, Qi Hao, Yuqi Hu, Chunli Li, Honghai Wang
Summary: This study successfully purified glutaric acid (GA) from the mixed dibasic acids (DBA) by using a coupled solution crystallization and melt crystallization method. The experimental results showed that GA had the highest solubility in the liquid phase and could be concentrated by cooling crystallization. The ternary solid-liquid melt equilibrium phase diagram based on the experimental data proved that the concentrated GA could be efficiently purified by melt crystallization after solvent evaporation. With the operated operating parameters, the purity of GA reached 99.06% by secondary melt crystallization.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Andreas Mix, Jan-Hendrik Lamm, Jan Schwabedissen, Erich Gebel, Hans-Georg Stammler, Norbert W. Mitzel
Summary: Equimolar mixtures of pyridine with para-halotetrafluoropyridine were studied using VT-diffusion NMR experiments. A halogen-bond-stabilized ITFP·Py complex was detected at 260 K in methylcyclohexane-d14 solution, indicating a halogen-bond-driven aggregation process before crystallization occurs.
CHEMICAL COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
V. V. Zlobin, V. N. Nevedomskiy, O. V. Almjasheva
Summary: This study focuses on the formation and growth of TiO2 nanoparticles under hydrothermal conditions. TiO2 nanocrystals were synthesized by dehydrating hydrated titanium dioxide at different temperatures, durations, and precipitation methods for the synthesis precursor. Various characteristics of the synthesized nanoparticles were investigated, and mechanisms for the formation of crystalline titanium dioxide and the growth of anatase structured titanium dioxide nanocrystals under hydrothermal conditions were proposed. The size of TiO2 crystallites was mathematically described based on the chosen model of oriented attachment. The study also revealed the superiority of direct precipitation from titanium tetrachloride as the synthesis precursor and the influence of hydrothermal treatment temperature and synthesis duration on the size, morphology, crystallization rate, agglomeration processes, and specific surface area of the TiO2 nanoparticles.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Analytical
Ludovica M. Epasto, Tristan Georges, Albina Selimovic, Jean-Michel Guigner, Thierry Azais, Dennis Kurzbach
Summary: The study reveals that simulated body fluids (SBFs) undergo dynamic nanoscopic conformational rearrangements and form nanoscale inhomogeneities of calcium phosphate (CaP) aggregates. These structures may act as precursors in the crystallization process and are crucial for understanding nonclassical crystallization phenomena.
ANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Jasper J. Michels, Ke Zhang, Philipp Wucher, Pierre M. Beaujuge, Wojciech Pisula, Tomasz Marszalek
Summary: Numerical simulations can predict the domain morphology of crystalline organic thin films formed by meniscus-guided coating, revealing how coating velocity and evaporation rate influence the crystalline domain size, shape anisotropy, and regularity. Experimental confirmation shows that fast coating results in isotropic domain structures while slow coating stretches domains in the coating direction. This model can be broadly applied to various materials beyond small molecular solutes.
Article
Chemistry, Physical
V. V. Kochervinskii, M. A. Gradova, O. Gradov, A. A. Maltsev, I. A. Malyshkina, G. A. Kirakosyan, D. A. Kiselev, R. A. Chertovskykh, M. G. Tedoradze, A. Zvyagina, B. Lokshin, M. Buzin
Summary: In this study, poly (vinylidene fluoride-hexafluoropropylene) copolymer films with hexafluoropropylene content 8.3 mol% were obtained by low-temperature crystallization from various solvents. The films mainly crystallized in the alpha-phase, with the degree of crystallinity influenced by the solvent used. IR spectroscopic data showed enrichment of T(3)GT(3)G(-) isomers in the amorphous phase, leading to an increase in high-voltage conductivity. Despite crystallizing mainly in the nonpolar alpha-phase, domain structures were observed in the films using piezo force microscopy.
COLLOID AND POLYMER SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Hossein Karampour, Mohammad Ahmadi Parsa, Ali Heidary Moghadam, Bahram Pourhasan, Rouholah Ashiri
Summary: The development of a new method for the preparation of high-purity nanocrystalline hydroxyapatite at room temperature, with subsequent optimization for cost-effectiveness, was a significant achievement in this study.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Biochemistry & Molecular Biology
Abu Tayab Moin, Gagandeep Singh, Nafisa Ahmed, Syeda Afra Saiara, Vladimir Timofeev, Nairita Ahsan Faruqui, Shama Sharika Ahsan, Afrida Tabassum, Sadman Sakib Nebir, K. M. Salim Andalib, Yusha Araf, Md Asad Ullah, Bishajit Sarkar, Nafisa Nawal Islam, Umme Salma Zohora
Summary: Human cytomegalovirus (HCMV) is a widespread virus that can cause serious neurological damage in newborns and even death in children. Existing treatments have limitations due to side effects and drug resistance. In this study, an immunoinformatics approach was used to design a potential vaccine effective against four virulent strains of HCMV. The vaccine was found to be stable, safe, and effective through various experiments and simulations.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Francesca Paoletti, Sonia Covaceuszach, Alberto Cassetta, Antonio N. N. Calabrese, Urban Novak, Petr Konarev, Joze Grdadolnik, Doriano Lamba, Simona Golic Grdadolnik
Summary: Nerve growth factor (NGF) and its precursor, proNGF, play different roles in neuronal maintenance and apoptosis. The binding of NGF or proNGF to receptors triggers intracellular signaling pathways, which can be modulated by small-molecule ligands. ATP binds to the pro-peptide of proNGF with a micromolar dissociation constant, and this interaction is modulated by Mg2+. The binding of ATP induces a conformational rearrangement of the flexible pro-peptide domain, suggesting its role as an allosteric modulator of proNGF conformation.
Article
Biophysics
Joerg Ehrit, Tobias W. Graewert, Hendrik Goeddeke, Petr Konarev, Dmitri I. Svergun, Norbert Nagel
Summary: This study investigated the structural organization of polysorbate micelles, both alone and in the presence of myristic acid. The results showed that the micelles were polydisperse ellipsoidal structures containing about 22-35 molecules per micelle. Addition of myristic acid had minimal effects on the scattering data at low concentrations, but increased the average size of the micelles at high concentrations, indicating penetration of myristic acid into the surfactant micelles. These findings provide insights into the role of polysorbate in preventing or delaying fatty acid particle formation.
BIOPHYSICAL JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Timur N. Bozin, Igor M. Berdyshev, Ksenia N. Chukhontseva, Maria A. Karaseva, Petr V. Konarev, Anna M. Varizhuk, Dmitry M. Lesovoy, Alexander S. Arseniev, Sergey V. Kostrov, Eduard V. Bocharov, Ilya V. Demidyuk
Summary: A new protein inhibitor called M4in was discovered in the bacterium Serratia proteamaculans and its mechanism of action is still unknown. This inhibitor may play a role in regulating bacterial pathogenesis by controlling the activity of a protease called protealysin-like proteases (PLPs). The researchers determined the 3D structure of M4in using NMR spectroscopy and proposed a molecular mechanism for the inhibitor based on their model analysis and site-directed mutagenesis.
JOURNAL OF BIOLOGICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Yuliya Kordonskaya, Vladimir I. Timofeev, Yulia A. Dyakova, Margarita A. Marchenkova, Yury Pisarevsky, Svetlana Yu. Silvestrova, Mikhail Kovalchuk
Summary: An analysis of thermolysin's crystal structure identified four potential precursor clusters. By using molecular dynamics and analyzing root mean square fluctuation, root mean square deviation, and radius of gyration, the most stable hexamer, which serves as a precursor cluster, was determined. The significance of establishing the structure of the thermolysin precursor cluster in understanding the crystal formation mechanism is emphasized.
MENDELEEV COMMUNICATIONS
(2023)
Article
Medicine, Research & Experimental
Anna S. Kichkailo, Andrey A. Narodov, Maria A. Komarova, Tatiana N. Zamay, Galina S. Zamay, Olga S. Kolovskaya, Evgeniy E. Erakhtin, Yury E. Glazyrin, Dmitry V. Veprintsev, Roman Moryachkov, Vladimir V. Zabluda, Irina Shchugoreva, Polina Artyushenko, Vladimir A. Mironov, Dmitry I. Morozov, Vladimir A. Khorzhevskii, Anton Gorbushin, Anastasia A. Koshmanova, Elena D. Nikolaeva, Igor P. Grinev, Ivan I. Voronkovskii, Daniil S. Grek, Kirill Belugin, Alexander A. Volzhentsev, Oleg N. Badmaev, Natalia A. Luzan, Kirill A. Lukyanenko, Georgy Peters, Ivan N. Lapin, Andrey K. Kirichenko, Petr Konarev, Evgeny Morozov, Gleb G. Mironov, Ana Gargaun, Darija Muharemagic, Sergey S. Zamay, Elena Kochkina, Maya A. Dymova, Tatiana E. Smolyarova, Alexey E. Sokolov, Andrey A. Modestov, Nikolay A. Tokarev, Nikolay Shepelevich, Anastasia Ozerskaya, Natalia G. Chanchikova, Alexey Krat, Ruslan A. Zukov, Varvara I. Bakhtina, Pavel G. Shnyakin, Pavel A. Shesternya, Valery A. Svetlichnyi, Marina M. Petrova, Ivan P. Artyukhov, Felix N. Tomilin, Maxim Berezovski
Summary: We developed DNA aptamers that specifically bind to glial tumor cells for visualization diagnostics of central nervous system tumors. These aptamers were selected to bind to postoperative human glial primary tumors and not to healthy brain cells and meningioma. The study involved sequencing and analyzing ssDNA pools, determining three-dimensional structures, isolating and identifying molecular target proteins, and verifying binding sites and post-translational modifications. The aptamers were successfully used for detection, staining, and visualization of brain tumors.
MOLECULAR THERAPY-NUCLEIC ACIDS
(2023)
Article
Crystallography
Felix N. Chukhovskii, Petr V. Konarev, Vladimir V. Volkov
Summary: The central point of validity in computer X-ray diffraction micro tomography is to enhance the digital contrast and spatial resolution of 3D-recovered nano-scaled objects in crystals. To tackle this issue, denoising of 2D image patterns data involved in the 3D high-resolution recovery processing is addressed. The effectiveness of the statistical average hypothesis is demonstrated through the recovery of nano-scaled crystal structures and the validation using the peak signal-to-noise ratio (PSNR) criterion.
Article
Crystallography
Margarita A. A. Marchenkova, Sergei V. V. Chapek, Petr V. V. Konarev, Ksenia B. B. Ilina, Georgy S. S. Peters, Yury V. V. Pisarevsky, Vladimir A. A. Shishkov, Alexander V. V. Soldatov, Mikhail V. V. Kovalchuk
Summary: A multichannel microfluidic cell(MFC）obtained using 3D printing was used to study the structure of complex solutions by small-angle X-ray scattering(SAXS）at the BioMUR beamline of the Kurchatov synchrotron. A comparative analysis of SAXS signal showed that MFC has significant advantages over the standard capillary. The dynamics of SAXS scattering curves for lysozyme solutions were investigated, and the obtained data were consistent with known data.
Article
Chemistry, Physical
Alexandr Kazak, Konstantin S. Nikitin, Margarita A. Marchenkova, Mikhail S. Savelyev, Pavel N. Vasilevsky, Alexander Yu. Gerasimenko, Denis N. Chausov, Igor Kholodkov, Nadezhda Usol'tseva, Alexander Yu. Tolbin
Summary: Low-defective thin films of 2-hydroxy-9(10),16(17),23(24)-tri-tert-butylphthalocyanine (1) and its derivatives, monomer (2) and dimer (3), exhibit stable floating layers with three-dimensional aggregates at the air/water interface. These layers preserve their structure when transferred to a glass substrate and demonstrate H-aggregation. The thin films of these dyes can be used for optical limitation of laser radiation, showing efficient cutting of dangerous nanosecond pulses.
APPLIED SURFACE SCIENCE
(2023)
Article
Crystallography
I. F. Garipov, V. I. Timofeev, E. A. Zayats, Yu. A. Abramchik, M. A. Kostromina, I. D. Konstantinova, R. S. Esipov
Summary: Molecular dynamics simulations were conducted to investigate the complexes of wild-type purine nucleoside phosphorylase with two substrates (adenosine and guanosine), as well as the mutant form of the enzyme with the same substrates. The free energy changes upon complex formation were evaluated using the MM-GBSA method based on the molecular dynamics trajectories.
CRYSTALLOGRAPHY REPORTS
(2023)
Article
Crystallography
V. I. Timofeev, Yu. A. Abramchik, N. E. Zhukhlistova, O. O. Mikheeva, M. B. Shevtsov, E. A. Zayats, D. D. Lykoshin, M. A. Kostromina, R. S. Esipov, I. P. Kuranova
Summary: The high-producing strain C3029/pGro7/pERDerp3 expressing the recombinant allergen Der p 3 was constructed and purified. Crystals of the recombinant protein suitable for X-ray diffraction analysis were grown and the X-ray diffraction data set was collected. The crystals belong to sp. gr. C121 and contain two enzyme molecules per asymmetric unit.
CRYSTALLOGRAPHY REPORTS
(2023)
Article
Biochemistry & Molecular Biology
M. A. Marchenkova, A. S. Boikova, K. B. Ilina, P. V. Konarev, Yu. V. Pisarevsky, Yu. A. Dyakova, M. V. Kovalchuk
Summary: A model for the transition from disordered liquid state to the solid phase has been proposed based on the correlation between precursor clusters and solid phase formation. The model was experimentally validated by studying the oligomeric structure of lysozyme protein solutions and the peculiarities of solid phase formation. The results showed that the presence of octamers is necessary for solid phase formation, with perfect monocrystals forming at low octamer concentrations, mass crystallization occurring at higher supersaturation, and an amorphous phase forming at high octamer concentrations.
Article
Chemistry, Multidisciplinary
Ivan Reznik, Mikhail A. Baranov, Sergei A. Cherevkov, Petr V. Konarev, Vladimir V. Volkov, Stanislav Moshkalev, Daria B. Trushina
Summary: This study addresses the challenge of continuous CaCO3 particle synthesis using microfluidic technology. CaCO3 nanoparticles in vaterite form were successfully synthesized using a custom microfluidic chip. The two-phase synthesis method inside emulsion microreactors demonstrated superior performance in terms of size control compared with the one-phase approach. The ability to obtain CaCO3 nanoparticles in the desired polymorph form with the possibility of scaling up the synthesis opens up opportunities for various industrial applications of the developed two-phase microfluidic method.
