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Производительность современных вычислительных платформ в расчетах молекулярной динамики белок - мембранных систем
Труды НИИСИ РАН. 2018. Т. 7. № 4. С. 157–161.
The performance of molecular dynamics software package Gromacs was measured on various
hardware: desktop computers, clusters based on x84_64 processors or many integrated core processors, and
heterogeneous system with gaming graphic cards or general purpose GPU systems. The optimal choice of hardware
for molecular dynamics simulations is discussed.
Priority areas:
IT and mathematics
Language:
Russian
Inês G., Скороход С. Н., Matteo d. V. et al., Communications in Nonlinear Science and Numerical Simulation 2027 Vol. 164 P. 1–13
The collective dynamics of spiking networks of neurons has been of central interest to both computational
neuroscience and network science. Over the past years, a new generation of neural
population models based on exact reductions (ER) of spiking networks have been developed.
However, most of these efforts have been limited to networks of neurons with simple dynamics
(e.g. the ...
Added: October 29, 2026
Association for Computational Linguistics, 2026.
While Large Language Models (LLMs) have revolutionized NLP, they remain prone to hallucinations, reasoning “mode-collapse” in open-ended generation, and a lack of factual provenance. The Automated Knowledge Base Construction (AKBC) workshop addresses a key missing piece of the generative era: structured knowledge. Knowledge Bases (KBs) serve as ground truth for fact verification, the semantic backbone ...
Added: October 28, 2026
Nikitiuk B., Lenev D., Pisarev V. et al., Journal of Colloid and Interface Science 2026 Vol. 718 Article 140444
Hypothesis:Accurate determination of interfacial tension values is crucial for many modeling applications in the oil and gas industry. However, many of the presently used empirical and theoretical models show poor prediction accuracy and do not allow for direct consideration of the concentrations of gases and salts dissolved in the system as well as the specific ...
Added: October 28, 2026
Deshchenya V., Nikolay D. Kondratyuk, Sivakova A. et al., Chemical Engineering Sciences 2027 Vol. 337 Article 124616
Accurate prediction of complex formulation viscosity is crucial for the lubricant industry and engineering processes. However, developing generalizable models remains challenging due to the complexity of industrial mixtures and the scarcity of public experimental data, often resulting from corporate proprietary restrictions. This study presents a machine-learning workflow for viscosity estimation from a proprietary pseudonymized dataset, ...
Added: October 28, 2026
Zubov A., Zubov A., Малявко, Я. et al., Computer Physics Communications 2025 Vol. 317 Article 109860
The concept of representative volume (REV, or RVE in material sciences) is the cornerstone of continuum scale models – one needs to get the volume big enough so that it could be represented with an averaged value (scalar, vector or tensorial, etc.). While REV should be established in all larger scale simulations, this is rarely ...
Added: October 28, 2026
Roman Prosvirnin, Suslov A., Aleksei Soldatov et al., Computation 2026 Vol. 14 No. 10 Article 261
Abstract
Safety-aligned language models often encode that a request is harmful yet still comply with it. We turn this gap between internal recognition and observable behavior into an inference-time defense. The proposed activation-steering method uses a multiplicative operator that amplifies the residual-stream component along a harm-recognition direction. Intervention strength scales with the model’s own assessment of ...
Added: October 27, 2026
Aleksei Samarin, Nazarenko A., Nazarenko D. et al., Big Data and Cognitive Computing 2026 Vol. 10 No. 11 P. 1–52
Camera traps are a key tool for non-invasive wildlife monitoring, yet models trained on existing benchmarks often generalize poorly to new regions due to domain shift, class imbalance, and natural variability in illumination, season, and background. We introduce PACTraD, a benchmark of 116,973 annotated camera trap images collected in a protected area of the Baikal ...
Added: October 27, 2026
Четверикова М. М., Потемкин А. Н., Stepanova E., Бюллетень экспериментальной биологии и медицины 2026 Т. 182 № 9 С. 242–247
Gemcitabine, a first-line chemotherapeutic agent for bladder cancer (BC), often loses clinical efficacy due
to the development of drug resistance, the underlying mechanisms of which remain poorly understood. In
this work, a highly gemcitabine-resistant RT112/GR cell line was obtained by long-term selection. The MTT
assay revealed a 9312-fold decrease in gemcitabine sensitivity and moderate resistance to cisplatin (2.60-fold,
p ...
Added: October 26, 2026
IEEE, 2026.
Proceedings of the X Scientific School "Dynamics of Complex Networks and their Applications"
(DCNA'2026) contain papers of reports of scientists and specialists in the field of intelligent technologies,
engineering education, research and design of complex networks.
DCNA'2026 was held from 10 to 12 September 2026 in Moscow, Russia, as a part of the International
Forum on Artificial Intelligence and ...
Added: October 26, 2026
Maddalena L., Yildiz B., Del Vecchio Blanco F. et al., Scientific data 2026 P. 1–20
We addressed the task of chemical characterization of the aerosol emitted by heated tobacco products (HTPs) and of the smoke emitted by conventional/commercial cigarettes, usually adopted as a reference. Emphasis was placed on quantifying constituents for enabling the identification of novel compounds through targeted and untargeted analyses, and the evaluation of reductions in toxicant exposure under ...
Added: October 26, 2026
Maltseva D., Tonevitsky A., Frontiers in Molecular Biosciences 2026 Vol. 13 P. 1–28
MicroRNA (miRNA) genes are frequently located in close proximity within the genome, forming so-called clusters. These clusters are transcribed as polycistronic units, suggesting coordinated transcriptional regulation of the miRNAs they contain. However, individual mature miRNAs from the same cluster often accumulate at varying levels and exhibit distinct tissue-specific expression patterns, indicating the presence of regulatory ...
Added: October 23, 2026
Vasilyev A., Svirin EP, Dubynin I. et al., Cortex 2025 Vol. 189 P. 76–96
Added: October 22, 2026
Karina V. Klycheva, Mariia O. Silkina, Dmitry M. Hushpulian et al., Biochemistry. Biokhimiia 2026 Vol. 91 P. 1842–1858
Involvement of the transcription factor Bach1 in various scenarios of cellular regulation is reviewed herein. To date, the most extensively studied role of Bach1 is that of a repressor of the antioxidant genetic program initiated by the Nrf2 factor. This program counteracts oxidative stress, which triggers both ferroptosis and the intrinsic apoptotic pathway. Bach1 functions unrelated ...
Added: October 22, 2026
Svirin E., Бердышев Д. А., Шишкин С. Л., Вестник Российского государственного медицинского университета 2026 № 3 С. 42–50
Quasi-movements (QMs), which are movement attempts minimized to the point of movement extinction, evoke EEG patterns similar to those of real movement. QMs can model attempted movement in healthy subjects and are therefore of interest as an alternative to motor imagery (MI) in rehabilitation brain–computer interfaces (BCIs), in which the attempted movement of the paralyzed ...
Added: October 22, 2026
Sitdikova K., Tsoy A., Chaprov K. et al., Journal of Neuropathology and Experimental Neurology 2026 Article nlag078
Understanding the earliest pathological changes in Alzheimer disease (AD) is critical for improving early intervention strategies. However, the relationship between amyloid plaque characteristics and early behavioral and molecular alterations remains unclear. We used 6-month-old female APPswe/PS1dE9 mice, a model of early amyloid-dominant pathology, to assess cognition and emotionality across a battery of behavioral tests. Amyloid ...
Added: October 22, 2026
Effects of Wheat Malt Extract on Molecular and Behavioral Markers in Aged APP/PS1 and Wild-Type Mice
Kassenova A., Svirin E., Sitdikova K. et al., International Journal of Molecular Sciences 2026 Vol. 27 No. 11 Article 4994
Added: October 22, 2026
Cespuglio R., Schmitt-Böhrer A., Deykin A. et al., Metabolites 2026 Vol. 16 No. 2 Article 117
Added: October 22, 2026
Obsie E. Y., Zhan Y., Liu Y., Engineering Research Express 2026 Article 7
Maintaining plant health is crucial for crop quality, food security, and agricultural productivity. Although deep learning methods have shown strong potential for species, disease, and severity classification, most existing approaches tackle these tasks separately, failing to exploit shared representations and interdependencies among them. Furthermore, the variability of disease symptoms, such as subtle differences in size, ...
Added: October 22, 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
Lev Pyatko, Sergey Aksenov, Regular and Chaotic Dynamics 2026 Vol. 31 No. 5 P. 794–813
In the circular restricted three-body problem, families of periodic and quasi-periodic orbits exist in the vicinity of the libration points and are of significant interest for practical applications. This work presents a neural network-based algorithm for orbit construction and station-keeping, applicable to both periodic and quasi-periodic orbits near collinear libration points. The method employs a ...
Added: October 19, 2026
Vorontsova T., М.: Академия, 2025.
The textbook has been prepared in accordance with the requirements of the federal state educational standards for secondary vocational education and is intended for studying the professional modules “Information Security in Information and Telecommunication Systems and Networks Using Software and Hardware‑Software Tools, Including Cryptographic Protection Tools” and “Information Security in Automated Systems Using Software and ...
Added: October 19, 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
Timur Teregulov, Elena R. Loubenets, / Series Quantum Physics "arXiv". 2026. No. 2609.31472.
We develop a new three-party quantum secret-sharing (QSS) protocol based on a three-qubit W state. This protocol encodes the secret-sequence bits using X gates and employs randomly selected Hadamard operations and measurement bases to generate information and security-test rounds. We evaluate the efficiency of the proposed protocol and analyze its security against an internal adversary ...
Added: September 28, 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