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Influence of the lipid composition of lipid droplets on the efficiency of their protein-free fusion
Biophysical Reviews. 2023. Vol. 15. Article 1505.
Senchikhin I., Urodkova E. K., Minkevich M. M., Denieva Z. G., Molotkovsky R. J.
The work is dedicated to the study of the fusion of lipid droplets — organelles consisting of a core of fatty acids, such as triolein, surrounded by a monolayer of phospholipids. In view of the relatively simple implementation and universality of the effect of the lipid composition of the LC membranes on the efficiency of their fusion, a targeted change in the lipid composition seems to be a convenient tool for promising therapy of diseases associated with metabolic disorders.
As part of the work, we studied the protein-free fusion of lipid droplets, leading to the unification of their monolayer shells. This process requires overcoming the energy barrier E associated with the topological rearrangement of merging lipid monolayers. We have evaluated the energy barrier and studied the effect of lipid composition on the height of this barrier.
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Nazarov D., Faraonov M., Gritsan N. P. et al., Dalton Transactions 2026 Vol. 55 P. 14394–14408
Two axial anionic Dy complexes with the open form of a photochromic spirooxazine and TBA + or Cp* 2 Co + cations were obtained. Both complexes are a single-ion magnets with a high U eff of 680–750 cm −1 and T b = 6 K. One of them is photoresponsive. ...
Added: October 21, 2026
Novikov A., Journal of Photochemistry and Photobiology A: Chemistry 2026 Article 117796
A series of new coumarin-azine fluorophores based on 1,2,4-triazinyl and pyridinyl substituted derivatives of 7-aminocoumarin was synthesized via a nucleophilic substitution of hydrogen (SNH) reaction followed by an inverse electron-demand Diels–Alder transformation. The primary photophysical properties of 3-triazinyl coumarins and their pyridine analogs was investigated in toluene and acetonitrile solutions. Thus, the emission of the fluorophores in ...
Added: October 20, 2026
Ивченко В. С., Иевлева В. А., Matienko D. et al., Журнал технической физики 2026 № 9 С. 1738–1749
Задача о возбуждении бегущих фонон-поляритонных волн на поверхности полярного кристалла падающей извне световой волной (с частотой, близкой к частоте решеточных колебаний) решена теоретически только для бесконечной открытой поверхности кристалла. В случаях, когда часть поверхности покрыта металлической маской, препятствующей проникновению возбуждающего излучения к атомам среды, и эта маска имеет произвольную форму, общепризнанного решения неоднородной задачи нет. ...
Added: October 20, 2026
Logvenkov S. A., Известия РАН. Механика жидкости и газа 2026 № 3 С. 59–75
The problem of the evolution of cell volume fraction in a spherical aggregate composed of cells,
extracellular matrix, and fluid is considered. The aggregate is surrounded by extracellular matrix. The
problem formulation employs a multiphase model of a biological continuum, previously developed by the
author, consisting of two actively interacting solid phases and a fluid. The propagation of ...
Added: October 20, 2026
Lavrukhina E. A., Krasavin D. P., Krishtopenko S. S. et al., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 22 Article 225414
We study coherent electric manipulation of magnetic field induced localized states at a double kink of a helical edge in a HgTe/CdHgTe quantum well. An in-plane magnetic field opens a gap in the one-dimensional (1D) edge spectrum, while changes in the edge orientation generate localized in-gap states at the kinks. We show that, for suitable ...
Added: October 19, 2026
Смерчанский П. С., Koledov V. V., Kamantsev A. P. et al., Physics of Metals and Metallography 2026 Vol. 127 No. 6-7 P. 689–693
Heusler alloys of the Ni2MnX family, where X = Ga, In, Sn, …, which have been shown to exhibit
giant magnetocaloric effect (MCE) and magnetically controlled shape memory effect due to thermoelastic
magnetostructural phase transition (MSPT), continue to attract attention. However, these functional properties are fully manifested in strong magnetic fields of at least several T. Currently, ...
Added: October 19, 2026
Zaikin A., Kalenkov M. S., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 Article 214502
We propose a microscopic scheme that allows to describe ac Josephson effect in superconducting junctions
in terms of dissipative quantum dynamics of subgap Andreev bound states. This approach is particularly useful
for highly transparent junctions at subgap bias voltages in which case a nontrivial combination of Landau-Zener
tunneling between Andreev levels and their instability due to quasiparticle escape ...
Added: October 18, 2026
Zaikin A., Kalenkov M. S., Physical Review Letters 2026 Vol. 137 Article 076004
With the aid of a microscopic theory we derive an effective Hamiltonian that controls quantum dynamics
of Andreev states in superconducting nanojunctions out of equilibrium. Resolving the corresponding
Schrödinger-like equation we obtain the “wave functions” for Andreev levels and evaluate electric current
across the junction in the presence of an external voltage bias.We demonstrate that quantum interference of
Andreev ...
Added: October 18, 2026
Тукачев Н. В., Bataev V., Abramenkov A. et al., Computational and Theoretical Chemistry 2016 No. 1080 P. 23–32
Electronic state calculations, such as equilibrium geometry parameters, harmonic vibrational frequencies and potential barriers to conformational transitions (as well as conformer energy differences in excited states), using ab initio methods, such as MP2, CCSD(T), CASSCF, CASPT2 and MRCI, were carried out on the formamide molecule in the ground (S0) and the lowest excited singlet (S1) ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2016 Vol. 177 P. 291–300
For conformers of the N-methylformamide (HCONHCH3) molecule, calculations of equilibrium geometry parameters, harmonic vibration frequencies, energy differences and potential barriers to conformational transitions were performed in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states. In the S0 state, the molecule exists in trans and cis stable conformations (having Cs symmetry). ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2017 Vol. 192 P. 30–41
For acetamide molecule (CH3CONH2) in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states calculations of equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions (also conformer energy differences in excited states) using following ab initio methods: MP2, CCSD(T), CASSCF, CASPT2 and MRCI were performed. One-, two- and three-dimensional ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. A., Godunov I. A., Computational and Theoretical Chemistry 2017 Vol. 1113 P. 82–93
Equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions and conformer energy differences for N-methylacetamide (CH3CONHCH3) molecule in S0, S1 and T1 electronic states were calculated in MP2 (S0) and CASPT2 (S1, T1) levels of theory. It is known that there are two planar (or effectively planar) conformers of N-methylacetamide in the ground ...
Added: October 14, 2026
Тукачев Н. В., Maslennikov D., Sosorev A. et al., The Journal of Physical Chemistry Letters 2019 Vol. 10 No. 12 P. 3232–3239
Conformational space of polyphenylenevinylene oligomers is systematically investigated computationally at energies relevant for room temperature dynamics in a solvent and in a solid state. Our calculations show that optimal oligomer structures are essentially planar. However, lack of a deep minimum at the planar geometry allows for large molecular deformations even at very low temperatures. At ...
Added: October 14, 2026
Тукачев Н. В., Akkuratov A., Kuznetsov I. et al., Synthetic Metals 2020 Vol. 259 Article 116231
Four new conjugated polymers based on benzodithiophene, thiophene and 2,1,3-benzothiadiazole or 5,6-difluoro-2,1,3-benzothiadiazole were synthesized and investigated as absorber materials for organic photovoltaics. The effect of (bi)thiophene π-spacers and fluorine substitution on the physicochemical and optoelectronic properties of the polymers was revealed and correlations were drawn with their electrical characteristics in organic solar cells. In particular, ...
Added: October 14, 2026
Chibisov A., Pugachevskii M., Kuzmenko A. et al., Nanotechnology Reviews 2022 Vol. 11 No. 1 P. 620–624
Cerium oxide nanoparticles have unique catalytic and oxygen storage capacity properties. In this work, the morphology and size of cerium oxide nanoparticles were experimentally and theoretically investigated. For the synthesis of nanoparticles, the laser ablation method was used. The analysis of the size and morphological characteristics of nanoparticles was performed using transmission electron microscopy. Using ...
Added: October 11, 2026
Корзникова Е. А., Babicheva R. I., Davletbakov A. A. et al., JOURNAL OF MATERIALS SCIENCE: MATERIALS IN ENGINEERING 2026 Vol. 21 Article 84
The influence of crack position and its size on short-range ordering (SRO) and high-temperature cyclic deformation behavior of refractory high-entropy alloy (RHEA) HfNbTiZr using bicrystal models has been investigated by combined Monte-Carlo (MC) and molecular dynamics (MD) simulations. It was revealed that the SRO process is affected not only by the crack size, namely the ...
Added: September 24, 2026
Khnkoian G., Galigerov V., Grishichkin Y. et al., , in: Parallel Computational Technologies, 19th International Conference, PCT 2025, Moscow, Russia, April 8–10, 2025, Revised Selected Papers. (CCIS, volume 2891)Vol. 2891.: Springer, 2026. P. 532–545.
This work presents atomic-scale modeling of the perturbed flow of a Lennard-Jones fluid in a quasi-two-dimensional system containing one billion atoms. A statistically stationary flow regime corresponding to a Reynolds number of Re ≈ 1000 has been achieved, the flow structure has been analyzed, and the energy spectrum of velocities has been calculated. The results ...
Added: May 19, 2026
MDProcessing.jl: Julia Programming Language Application for Molecular Dynamics Trajectory Processing
Pisarev V., Panov M., , in: Supercomputing: 9th Russian Supercomputing Days, RuSCDays 2023, Moscow, Russia, September 25–26, 2023, Revised Selected Papers, Part II* 2.: Springer, 2023. P. 209–222.
Molecular simulations and molecular dynamics in particular are among the most performance-demanding computational methods. As the scale of simulations increases, the task of processing the simulation results becomes a computationally-hungry problem as well. The usual approach to build easy-to-use post-processing tools is based on providing an interface to a high-performance library called from a scripting ...
Added: November 11, 2025
Aliper E., Ryzhov I., Obukhova P. et al., Biochimica et Biophysica Acta - Biomembranes 2026 Vol. 1868 No. 1 Article 184472
Antibodies to peptide 1147 (amino acids 1147-61) of the SARS-CoV-2 protein S are highly diagnostic. Peptide 1147, although located in a region that is partly spatially hidden in the intact protein, is not subject to mutations, suggesting therapeutic potential. The aim of this study was to elucidate the architecture of this region and the way ...
Added: October 20, 2025
Volynsky P., Urban A., Pavlov K. et al., International Journal of Molecular Sciences 2025 Vol. 26 No. 2 Article 553
Alzheimer’s disease (AD) pathogenesis is correlated with the membrane content
of various lipid species, including cholesterol, whose interactions with amyloid precursor
protein (APP) have been extensively explored. Amyloid-β peptides triggering AD are
products of APP cleavage by secretases, which differ depending on the APP and secretase location
relative to ordered or disordered membrane microdomains. We used high-resolution
NMR to probe ...
Added: October 12, 2025
Smirnov O. M., Pisarev V., Lenev D. Y., Russian Journal of Physical Chemistry A 2024 Vol. 98 No. 14 P. 3384–3388
Vapor–liquid surface tension is calculated on the evaporation curve of n-nonane in the SAFT-γ Mie model. The calculations are made via molecular dynamics for temperatures in the range of 410 to 505 K. The effect the cutoff radius of the interparticle interaction potential in the model has on the coefficient of surface tension and the ...
Added: June 25, 2025
Odintsova E., Darya L. Gurina, Kruchinin S. E. et al., Industrial & Engineering Chemistry Research 2025 Vol. 64 No. 6 P. 3531–3543
The ability to predict transport properties, such as viscosity, through molecular simulation is a valuable advantage. Obtaining reliable estimates for these properties can be more challenging compared to equilibrium properties. Our manuscript focuses on an in-depth discussion of two prominent methods for predicting transport properties: equilibrium molecular dynamics (EMD) using the Green−Kubo approach and nonequilibrium ...
Added: February 5, 2025
Neuberger A., Shalygin A., Trofimov Y. A. et al., Structure 2025 Vol. 33 No. 1 P. 91–103.e5
TRPV6 is a Ca2+ selective channel that mediates calcium uptake in the gut and contributes to the development
and progression of human cancers. TRPV6 is represented by the ancestral and derived haplotypes
that differ by three non-synonymous polymorphisms, located in the N-terminal ankyrin repeat domain
(C157R), S1–S2 extracellular loop (M378V), and C-terminus (M681T). The ancestral and derived haplotypes
were ...
Added: December 9, 2024
Kashurin O., Kondratyuk N., Lankin A. et al., Journal of Molecular Liquids 2024 Vol. 416 Article 126347
To accelerate the development of liquid ion-selective barriers based on ethers, we compare the all-atom
force fields GAFF, OPLS-AA with charge correction 1.14*CM1A (OPLS-AA/CM1A), CHARMM version 36
(CHARMM36), and COMPASS for diisopropyl ether (DIPE) to determine the most appropriate model for further
simulations of liquid membranes. Utilizing the selected force fields, we calculate the density and shear viscosity
of ...
Added: November 27, 2024