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2020 International Conference on Applied Mathematics, Computational Science and Mechanics: Current Problems, AMCSM 2020

作者： Golubev, V.I. Shevchenko, A.V. Khokhlov, N.I. Nikitin, I.S. Laboratory of Applied Numerical Geophysics Moscow Institute of Physics and Technology 9 Institutskiy per. Dolgoprudny Moscow Region141701 Russia Institute of Computer Aided Design RAS 2-nd Brestskaya str. 19/18 Moscow123056 Russia

In this paper, an acoustic approximation is considered, which allows to describe the propagation of longitudinal waves in geological media. For the two-dimensional case, a compact numerical scheme is described that provides an increased approximation order on a two-point spatial stencil. To construct it, we used the method of splitting along coordinate axes and the differential continuation of the original system of equations. A number of numerical tests have been carried out, confirming the increased order of approximation. © Published under licence by IOP Publishing Ltd.

关键词： Acoustic fields

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design, Docking, Molecular Dynamics Simulations, Synthesis and Antiviral Activities of Quinoline Derivatives

SSRN

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SSRN 2024年

作者： Singh, Vishal K. Rai, Shivangi Parihar, Apoorva Singh Ahmad, Iqrar Patel, Harun Schols, Dominique Singh, Ramendra K. Bioorganic Research Laboratory Department of Chemistry University of Allahabad Prayagraj211002 India Division of Computer Aided Drug Design Department of Pharmaceutical Chemistry R. C. Patel Institute of Pharmaceutical Education and Research Maharashtra Shirpur425405 India Rega Institute for Medical Research KU Leuven Leuven Belgium Indian Institute of Chemical Technology India

The designed and synthesized quinoline derivatives were screened for their anti-RSV, anti-YFV and broad spectrum anti-viral activity. Firstly, physicochemical and drug-like properties of all compounds were evaluated then molecular docking and molecular dynamics (MD) simulations were performed on the active site of RSV G (glycoproteins) and Mtase (methyltransferase) enzyme against RSV and YFV respectively. Compound 4 showed excellent antiviral activity against Respiratory Syncytial Virus (RSV) with a selectivity index (SI) of 11.6 and compound 6 is effective against Yellow Fever Virus (YFV) with a SI of 28.5. Comprehensive MD study revealed a similar pattern of conformational stability and flexibility in the complexes of compounds 4 and 6 with target protein. The hydrogen-bonding interactions of both complexes revealed strong inhibitory activity against RSV and YFV respectively. Therefore, the compounds 4 and 6 might act as a potential inhibitor against RSV and YFV respectively. © 2024, The Authors. All rights reserved.

关键词： Molecular dynamics

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Mathematical Support for Improving the Safety of High-Tech Buildings 13

Mathematical Support for Improving the Safety of High-Tech B...

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13th International Conference Management of Large-Scale System Development, MLSD 2020

作者： Grebenuk, Georgy Nikishov, Sergey Roshchin, Alexander Sereda, Leonid V.A. Trapeznikov Institute of Control Sciences of Ras Laboratory of Computer Aided Design and Control of Multi-Purpose Objects Moscow Russia

ISBN: (纸本)9781728110943

In order to provide safety of high-rise buildings, trade centers that are maintained by complex engineering systems of heating and water supply, electricity, ventilation, IT and so on, mathematical models and algorithms of mutually interacting systems suffering from failures or deliberate harmful action were reviewed. Special emphasis is put on a failure consequence distribution in an infrastructure and location of the objects that are most important for proper functionality of both separate engineering systems and the infrastructure as a whole. These models are tested on the example of heterogeneous engineering infrastructure of a science and research building, consisting of three engineering systems. During the simulation, the impact indicator of each node's vulnerability is calculated for each scenario. As a result of the calculations, a critical object was found for the considered engineering infrastructure. © 2020 IEEE.

关键词： Water supply

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The optimal vector phase matching conditions in biaxial crystalline materials determined by extreme surfaces method: the case of orthorhombic crystals

arXiv

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arXiv 2024年

作者： Buryy, Oleh Shulha, Dmytro Andrushchak, Nazariy Danylov, Andriy Sahraoui, Bouchta Andrushchak, Anatoliy Department of Semiconductor Electronics Lviv Polytechnic National University Lviv Ukraine Department of Applied Physics and Nanomaterials Science Lviv Polytechnic National University Lviv Ukraine Department of Computer-Aided Design Systems Lviv Polytechnic National University Lviv Ukraine University of Angers Institute of Sciences and Molecular Technologies of Angers Angers France

The optimal geometries of vector phase matching are determined for the cases of second harmonic, sum and difference frequency generation in a number of orthorhombic nonlinear optical crystals – KTP, KTA, KB5, KNbO3, LBO, CBO, LRB4. Extreme surface method was used to define wave vectors directions of highest possible generation efficiency. As it is shown, in a significant number of cases vector phase matching ensures higher efficiencies than the scalar one. © 2024, CC0.

关键词： Vectors

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The role of geometry in the generation of a shock wave by a femtosecond laser pulse 35

The role of geometry in the generation of a shock wave by a ...

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35th International Conference on Equations of State for Matter, ELBRUS 2020

作者： Shepelev, V.V. Inogamov, N.A. Fortova, S.V. Institute for Computer-Aided Design of the Russian Academy of Sciences Vtoraya Brestskaya 19/18 Moscow123056 Russia Landau Institute for Theoretical Physics of the Russian Academy of Sciences Akademika Semenova 1a Chernogolovka Moscow Region142432 Russia Sushchevskaya 22 Moscow127055 Russia

Laser exposure at a sufficient intensity creates a shock wave (SW), propagating in the irradiated target. The process is used in many technological applications. As a result of femtosecond exposure, a warmed up layer with a thickness of d T ~ 0.1 µm;occurs. The radius of the heating spot R L varies from values of the order of a micron (focusing on the diffraction limit) up to tens or hundreds of microns depending on the experiment. As you can see, R L > d T, therefore one-dimensional motion with a plane surface is generated. The quasi-plane SW stage ends when the SW moves away from the target surface to a depth of about RL. Then the stage of quasi-hemispherical propagation begins. The paper analyzes the transition from plane to hemispherical SW. The motion of the wings of a hemispherical wave on the target surface bordering on a gas or vacuum is investigated. Theoretical estimates and numerical simulation results are presented. Analysis of the movement of the wings on the surface is important for experimental diagnostics of phenomena inside the target. © Published under licence by IOP Publishing Ltd.

关键词： Shock waves

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Measuring and Modeling the Influences of Street Tree Species on Microclimate and Pedestrian Comfort 7

Measuring and Modeling the Influences of Street Tree Species...

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2022 7th International Conference on Information Science, computer Technology and Transportation, ISCTT 2022

作者： Li, Yingnan Song, Zipeng Ding, Lu Liu, Tao Zhou, Zhengzhong Cheng, Kai Department of Environmental Design School of Arts Jiangsu University Zhenjiang212013 China Department of Environmental Planning Institute Seoul National University Seoul08826 Korea Republic of Department of Computer Graphics Technology Purdue University West Lafayette47907 United States Institute of Urban and Rural Mining Changzhou University Changzhou213164 China Zhenjiang Puyuan Ecological Technology Co. Ltd. Zhenjiang212000 China

ISBN: (纸本)9783800760565

Street trees are important components of urban green spaces, and their ecosystem services improve the urban thermal environment. The shade from the tree cover can create a more comfortable pedestrian space in a city with hot summer. In addition, urban microclimate analyses are becoming more and more to address the planning decision process to create liveable and healthy public spaces. However, the specific relationship between street tree species and microclimate has not been sufficiently studied in diverse urban settings. Therefore, this study took two typical "three boards and four belts" type streets in Nanjing as a study site. The research objective is to investigate how the street tree species affect microclimate and pedestrian comfort. We analyzed the microclimate variations by on-site meteorological measurement. Furthermore, the ENVI-met model was used to analyze the optimal strategies for improving the thermal environment. The human thermal comfort was evaluated by Universal Thermal Climate Index (UTCI), which can be calculated in the model. The results revealed: (1) the microclimate in the streets planted with deciduous trees can create a better thermal environment than conifers. (2) Street trees performed differently by influencing the thermal environment in streets in different directions. (3) Over-dense tree canopy may reduce the vertical air circulation, which leads to the heated air block in the pedestrian spaces. The findings of this study showed great opportunities for supporting decision-makers in improving the urban thermal environment through street greenery. © VDE VERLAG GMBH ∙ Berlin ∙ Offenbach.

关键词： Decision making

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Molecular Modeling, Antibacterial and Antifungal Activity of Quinoline Derivatives

SSRN

引用

SSRN 2023年

作者： Singh, Vishal K. Ahmad, Iqrar Patel, Harun Chaurasia, Himani Organic Synthesis and Process Chemistry Division CSIR- Indian Institute of Chemical Technology Hyderabad500007 India Division of Computer Aided Drug Design Department of Pharmaceutical Chemistry H. R. Patel Institute of Pharmaceutical Education and Research Maharashtra Shirpur425405 India Department of Chemistry University of Allahabad Prayagraj211002 India

Herein, we report the design, antibacterial and antifungal evaluation of some quinoline derivatives. Molecular docking and molecular dynamics (MD) simulations were performed on molecule 2, 6 and sulfamethoxazole with peptide deformylase (PDF) protein (PDB ID: 1G2A). Comprehensive MD analysis revealed that compound 2 and 6 shows conformational stability, higher inhibitory action and a balance between flexibility and stability. Antibacterial screening was performed against different human pathogenic bacteria, viz. B. cerus, S. aureus, E. coli and P. aeruginosa. Further combinatorial antibacterial screening with reference drug were performed. The MIC data obtained from different methods of combination approach revealed that combined MIC of compounds were lowered by to of their original MIC. Antifungal screening were also performed, clearly indicated that compounds were also potentially active against several species of pathogenic fungal strains, viz. A. flavus, A. niger, F. oxysporum and C. albicans. © 2023, The Authors. All rights reserved.

关键词： Molecular modeling

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Discovery of highly potent and selective CRBN-recruiting EGFR^L858R/T790M degraders in vivo

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European Journal of Medicinal Chemistry 2022年 238卷 114509页

作者： Zhang, Wenjuan Li, Pengyun Sun, Shiyang Jia, Changkai Yang, Ning Zhuang, Xiaomei Zheng, Zhibing Li, Song Laboratory of Computer-Aided Drug Design & Discovery Beijing Institute of Pharmacology and Toxicology Beijing 100850 China Key Laboratory of Drug Metabolism and Pharmacokinetics Beijing Institute of Pharmacology and Toxicology Beijing 100850 China

Currently, epidermal growth factor receptor-tyrosine kinase inhibitors (EGFR-TKIs) are widely used in the treatment of non-small cell lung cancer (NSCLC). However, the inevitable drug resistance and side effects are the current main obstacle, which motivating novel therapies. Proteolysis targeting chimera (PROTAC), a lately-developed technology to target proteins for degradation, has been utilized for drug development. Therefore, we designed, synthesized and evaluated a series of CRBN-recruiting EGFR degraders. Among them, 13a and 13b significantly inhibited NCI–H1975 cells proliferation with IC₅₀ values of 58.08 nM and 46.82 nM, respectively, whereas exhibited more than 100 μM against A549 or H1299 cells, whose selectivity was more than 1700-fold. 13a and 13b potently induced the EGFR^L858R/T790M degradation by ubiquitin proteasome system in a time- and dose-dependent manner but not that of EGFR^WT, and the DC₅₀ values of 13b was 13.2 nM, which was the most potent compound in current known CRBN-recruiting EGFR^L858R/T790M degraders. 13a and 13b dramatically induced cell apoptosis, cell cycle arrest and inhibited downstream signaling pathways. Furthermore, 13a and 13b effectively and selectively inhibited NCI–H1975 xenograft tumor growth with good pharmacokinetics (PK) properties in vivo. These findings demonstrate that 13a and 13b could serve as candidates for developing the drug for treating NSCLC. © 2022 Elsevier Masson SAS

关键词： Antitumor CADD EGFRL858R/T790M PK and PD PROTAC

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On the Minimization of Boolean Functions for Additive Complexity Measures

引用

Journal of Applied and Industrial Mathematics 2019年第3期13卷 418-435页

作者： Chukhrov, I.P. Institute of Computer Aided Design Vtoraya Brestskaya ul. 19/18 Moscow123056 Russia

The problem of minimizing Boolean functions for additive complexity measures in a geometric interpretation, as covering a subset of vertices in the unit cube by faces, is a special type of a combinatorial statement of the weighted problem of a minimal covering of a set. Its specificity is determined by the family of covering subsets, the faces of the unit cube, that are contained in the set of the unit vertices of the function, as well as by the complexity measure of the faces, which determines the weight of the faces when calculating the complexity of the covering. To measure the complexity, we need nonnegativity, monotonicity in the inclusion of faces, and equality for isomorphic faces. For additive complexity measures, we introduce a classification in accordance with the order of the growth of the complexity of the faces depending on the dimension of the cube and study the characteristics of the complexity of the minimization of almost all Boolean functions. © 2019, Pleiades Publishing, Ltd.

关键词： Boolean functions

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Optical and Electron Microscopy Studies of Al2O3Nanomatrices with Embedded ADP and KB5 Nanocrystals 12

Optical and Electron Microscopy Studies of Al2O3Nanomatrices...

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12th IEEE International Conference "Nanomaterials: Applications and Properties", NAP 2022

作者： Andrushchak, Nazariy Vynnyk, Dmytro Adamiv, Volodymyr Haiduchok, Volodymyr Strelchuk, Viktor Nikolenko, Andrii Zhydachevskyy, Yaroslav Shchur, Yaroslav Andrushchak, Anatoliy Lviv Polytechnic National University Computer-Aided Design Systems Lviv Ukraine Lviv Polytechnic National University Department Of Applied Physics And Nanomaterials Science Lviv Ukraine Vlokh Institute Of Physical Optics Department Of Optical Materials Lviv Ukraine Scientific Research Company 'Electron-Carat' Lviv Ukraine V.E. Lashkaryov Institute Of Semiconductor Physics National Academy Of Sciences Of Ukraine Kyiv Ukraine Institute Of Physics Polish Academy Of Sciences Warsaw Poland Institute For Condensed Matter Physics National Academy Of Sciences Of Ukraine Lviv Ukraine

ISBN: (数字)9781665489829

ISBN: (纸本)9781665489829

In this contribution, we report on the optical spectra of nanocomposite based on the Al2O3 nanoporous matrices with embedded ADP and KB5 nanocrystals. The reflection, absorption, and transmission spectra were recorded in the range of 1-50μm. The reflection coefficient of Al2O3 nanomatrices depends on the method of obtaining Al sheets, which are used for the manufacture of Al2O3 host matrices. For example, the value of the reflection coefficient of nanomatrices with embedded ADP crystals was 7-5.5%, whereas this coefficient for Al2O3 nanomatrices with KB5 crystals was smaller, 4.5-4.0%. The reflection spectra of the nanoporous matrices of Al2O3 with the embedded ADP crystals can be decreased to ∼1% in the range of 1-10μm which may be explained either as a result of high diffusion scattering or a low refractive index. In addition, the performed SEM analysis has indicated that Al2O3+ADP samples with the same pore diameter of 75 nm practically have similar percentages of the coverage area, while for Al2O3+KB5 samples, the coverage area is almost clean. © 2022 IEEE.

关键词： Refractive index

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