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Computational study of some potential inhibitors of COVID-19:A DFT analysis

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Quantitative Biology 2022年第4期10卷 341-350页

作者： Prabhat Ranjan Kumar Gaurav Tanmoy chakraborty Department of Mechatronics Engineering Manipal University JaipurDehmi Kalan 303007India Department of Chemistry and Biochemistry School of Basic Sciences and ResearchSharda UniversityGreater Noida 201310India

Background:There is an urgent demand of drug or therapy to control the *** July 22,2021 the worldwide total number of cases reported is more than 192 million and the total number of deaths reported is more than 4.12 *** countries have given emergency permission for use of repurposed drugs for the treatment of COVID-19 *** report presents a computational analysis on repurposing drugs—tenofovir,bepotastine,epirubicin,epoprostenol,tirazavirin,aprepitant and valrubicin,which can be potential inhibitors of the ***:Density functional theory(DFT)technique is applied for computation of these repurposed *** geometry optimization,functional B3LYP/6-311G(d,p)is selected within DFT ***:DFT based descriptors—highest occupied molecular orbital(HOMO)-lowest unoccupied molecular orbital(LUMO)gap,molecular hardness,softness,electronegativity,electrophilicity index,nucleophilicity index and dipole moment of these species are *** and Raman activities are also analysed and *** result shows that the HOMO-LUMO gap of these species varies from 1.061 eV to 5.327 *** aprepitant with a HOMOLUMO gap of 1.419 eV shows the maximum intensity of IR(786.176 km mol‒1)and Raman spectra(15036.702 a.u.).Conclusion:Some potential inhibitors of COVID-19 are studied by using DFT *** study shows that epirubicin is the most reactive compound whereas tenofovir is found to be the most *** analysis and clinical trials of these compounds will provide more insight.

关键词： COVID-19 repurposing drug density functional theory HOMO-LUMO epirubicin aprepitant

Cylindrical neutrosophic single-valued number and its application in networking problem, multi-criterion group decision-making problem and graph theory

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CAAI Transactions on Intelligence Technology 2020年第2期5卷 68-77页

作者： Avishek chakraborty Sankar Prasad Mondal Shariful Alam Animesh Mahata Department of Basic Science Narula Institute of TechnologyAgarparaKolkata-700109India Department of Mathematics Indian Institute of Engineering Science and TechnologyShibpurHowrah-711103India Department of Applied Science Maulana Abul Kalam Azad University of TechnologyWest BengalHaringhataNadiaWest BengalIndia Mahadevnagar High School MaheshtalaKolkata700141West BengalIndia

In this study,the authors envisage the neutrosophic number from various distinct rational perspectives and viewpoints to give it a look of a *** focused and analysed neutrosophic fuzzy numbers when indeterminacy and falsity functions are dependent on each other,which serves an indispensable role for the uncertainty ***,the idea of cylindrical neutrosophic single-valued number is focused here,when the indeterminacy and falsity functions are dependent to each other using an influx of different logical and innovative graphical *** also developed the score and accuracy function for this particular cylindrical neutrosophic single-valued number and analysed some real-life problems like networking critical path model problem and minimal spanning tree problem of operation research field when the numbers are in cylindrical neutrosophic *** also introduced a multi-criterion group decision-making problem in this cylindrical neutrosophic *** noble thought will help us to solve a plethora of daily life problems in the neutrosophic arena.

关键词： valued cylindrical criterion

Effect of magnetic field on Oldroyd-B type nanofluid flow over a permeable stretching surface

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Propulsion and Power Research 2018年第3期7卷 238-246页

作者： Kalidas Das Tanmoy chakraborty Prabir Kumar Kundu Department of Mathematics A.B.N.Seal CollegeCooch BeharWest Bengal 736101India Department of Engineering Science Academy of TechnologyHooghly 712121India Department of Mathematics Jadavpur UniversityKolkataWest Bengal 700032India

This article is conceded to explore the influence of magnetic flux on a two dimensional incompressible Oldroyd-B type nanofluid past a heat generating/absorbing permeable expanding *** by some appropriate similarity transformations,the fundamental PDEs are converted into a self similar system of coupled,non-linear *** findings are gained by taking the help of the Runge–Kutta Gill based Shooting *** visualize the influences of related parameters concerning the flow,on velocity,temperature and concentration distributions are represented through *** fallouts for the local Nusselt number and Sherwood number are charted for various parametric situations to offer interesting aspects of the *** existence of magnetic flux the momentum boundary layer width declines rapidly with relaxation time and velocity slip whereas,the temperature boundary layer width enhances significantly with heat source,Brownian motion and thermophoresis *** Nusselt number falls a lot with heat source,velocity slip and Brownian motion parameter but reverse result is notified for Sherwood number for the ***,the obtained numerical outcomes for particular cases are compared with those of the existing data in the open literature and,are found in excellent harmony.

关键词： Oldroyd-B type nanofluid Slip velocity Magnetic field Heat generation/absorption Suction/injection

mLBOA:A Modified Butterfly Optimization Algorithm with Lagrange Interpolation for Global Optimization

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Journal of Bionic Engineering 2022年第4期19卷 1161-1176页

作者： Sushmita Sharma Sanjoy chakraborty Apu Kumar Saha Sukanta Nama Saroj Kumar Sahoo Department of Mathematics National Institute of Technology AgartalaAgartalaTripura 799046India Department of Computer Science and Engineering Iswar Chandra Vidyasagar CollegeBeloniaTripura 799155India Department of Computer Science and Engineering National Institute of Technology AgartalaAgartalaTripura 799046India Department of Applied Mathematics Maharaja Bir Bikram UniversityAgartalaTripura 799004India

Though the Butterfly Bptimization Algorithm(BOA)has already proved its effectiveness as a robust optimization algorithm,it has certain ***,a new variant of BOA,namely mLBOA,is proposed here to improve its *** proposed algorithm employs a self-adaptive parameter setting,Lagrange interpolation formula,and a new local search strategy embedded with Levy flight search to enhance its searching ability to make a better trade-off between exploration and ***,the fragrance generation scheme of BOA is modified,which leads for exploring the domain effectively for better *** evaluate the performance,it has been applied to solve the IEEE CEC 2017 benchmark *** results have been compared to that of six state-of-the-art algorithms and five BOA ***,various statistical tests,such as the Friedman rank test,Wilcoxon rank test,convergence analysis,and complexity analysis,have been conducted to justify the rank,significance,and complexity of the proposed ***,the mLBOA has been applied to solve three real-world engineering design *** all the analyses,it has been found that the proposed mLBOA is a competitive algorithm compared to other popular state-of-the-art algorithms and BOA variants.

关键词： Butterfly optimization algorithm Lagrange interpolation Levy flight search IEEE CEC 2017 functions Engineering design problems

Comparative Performance Analysis of Differential Evolution Variants on Engineering Design Problems

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Journal of Bionic Engineering 2022年第4期19卷 1140-1160页

作者： Sanjoy chakraborty Apu Kumar Saha Sushmita Sharma Saroj Kumar Sahoo Gautam Pal Department of Computer Science and Engineering National Institute of Technology AgartalaAgartalaTripura 799046India Department of Computer Science and Engineering Iswar Chandra Vidyasagar CollegeBeloniaTripura 799155India Department of Mathematics National Institute of Technology AgartalaAgartalaTripura 799046India Department of Computer Science and Engineering Tripura Institute of TechnologyNarsingarhTripura 799015India

Because of their superior problem-solving ability,nature-inspired optimization algorithms are being regularly used in solving complex real-world optimization *** academics have recently focused on meta-heuristic algorithms to solve various optimization *** the state-of-the-art algorithms,Differential Evolution(DE)is one of the most successful algorithms and is frequently used to solve various industrial *** the previous 2 decades,DE has been heavily modified to improve its *** DE variations secured positions in IEEE CEC competitions,establishing their ***,to our knowledge,there has never been a comparison of performance across various CEC-winning DE versions,which could aid in determining which is the most *** this study,the performance of DE and its eight other IEEE CEC competition-winning variants are ***,the algorithms have evaluated IEEE CEC 2019 and 2020 bound-constrained functions,and the performances have been *** unconstrained problem from IEEE CEC 2011 problem suite and five other constrained mechanical engineering design problems,out of which four issues have been taken from IEEE CEC 2020 non-convex constrained optimization suite,have been solved to compare the *** analyses like Friedman's test and Wilcoxon's test are executed to verify the algorithm’s ability *** analysis exposes that none of the DE variants can solve all the problems *** of SHADE and ELSHADE-SPACMA are considerable among the methods used for comparison to solve such mechanical design problems.

关键词： Differential evolution Metaheuristics IEEE CEC Mechanical design problem

Leveraging Hazard,Exposure,and Social Vulnerability Data to Assess Flood Risk to Indigenous Communities in Canada

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International Journal of Disaster Risk Science 2021年第6期12卷 821-838页

作者： Liton chakraborty Jason Thistlethwaite Andrea Minano Daniel Henstra Daniel Scott Public Safety Canada.Ottawa.ON K1A OPS.Canada Department of Geography and Environmental Management.Faculty of En\imnmcnt.University of Waleiioo Waicrloo.ON N2A 0E9.Canada School of En\imnmcnt.Enterprise and De\elopmont.Faculty of Environment University of WaterlooWaterloo.ON N2L 3GICanada Department of Political Science University of Waterloo.Waterloo.ON N2L 3GL Canada

This study integrates novel data on 100-year flood hazard extents,exposure of residential properties,and place-based social vulnerability to comprehensively assess and compare flood risk between Indigenous communities living on 985 reserve lands and other Canadian communities across 3701 census ***-scale exposure of residential properties to fluvial,pluvial,and coastal flooding was estimated at the 100-year return period.A social vulnerability index(SVI)was developed and included 49 variables from the national census that represent demographic,social,economic,cultural,and infrastructure/community indicators of *** information system-based bivariate choropleth mapping of the composite SVI scores and of flood exposure of residential properties and population was completed to assess the spatial variation of flood *** found that about 81%of the 985 Indigenous land reserves had some flood exposure that impacted either population or residential *** analysis indicates that residential property-level flood exposure is similar between non-Indigenous and Indigenous communities,but socioeconomic vulnerability is higher on reserve lands,which confirms that the overall risk of Indigenous communities is *** suggest the need for more local verification of flood risk in Indigenous communities to address uncertainty in national scale analysis.

关键词： Canada Flood risk assessment Indigenous communities Social vulnerability

Long-Term Statistical Characteristics of Air Pollutants in a Traffic-Congested Area of Ranchi, India

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Communications in Mathematics and Statistics 2018年第2期6卷 141-162页

作者： Tripta Narayan Tanushree Bhattacharya Soubhik chakraborty Swapan Konar Department of Physics BIT MesraRanchiJharkhand 835215India Department of Civil and Environmental Engineering BIT MesraRanchiJharkhand 835215India Department of Mathematics BIT MesraRanchiJharkhand 835215India

In this paper,we present an analysis of the air quality in a traffic-congested area in Ranchi,the proposed smart city as identified by the government of *** main purpose of this study is to analyze the concentration of pollutants over a long period and to find the best possible way for its *** have selected four air pollutants,particularly RSPM,SPM,SO_(2) and NO_(X),analyzed their distribution and compared with the National Ambient Air Quality standards over the period2005–*** obtained data have been processed with two different methods and probability model as well as multiple regression models has been established for the prediction *** pollutants data are in continuous form,we have employed Easyfit software to find out the distribution *** SB,Error,Burr(4P)and Cauchy distributions were found to be the appropriaterep resentatives of the RSPM,SPM,SO_(2) and NO_(X) concentration patterns,*** cumulative density function has been used to predict the future concentration of particulate *** the help of SPSS 17 software,the impacts of the meteorological conditions on the variation of major pollutants have been examined by identifying the correlation between each pollutant and meteorological parameters and among the pollutants themselves.

关键词： Probability density function Probability of exceedance MLE Inverse CDF ANOVA

Visualization-based prediction of dendritic copper growth in electrochemical cells using convolutional long short-term memory

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能源与人工智能(英文) 2022年第4期10卷 149-160页

作者： Roshan Kumar Trina Dhara Han Hu Monojit chakraborty Department of Chemical Engineering Indian Institute of Technology KharagpurKharagpur721302India Department of Mechanical Engineering University of ArkansasFayettevilleAR72701United States of America

Electrodeposition in electrochemical cells is one of the leading causes of its performance deterioration. The prediction of electrodeposition growth demands a good understanding of the complex physics involved, which can lead to the fabrication of a probabilistic mathematical model. As an alternative, a convolutional Long shortterm memory architecture-based image analysis approach is presented herein. This technique can predict the electrodeposition growth of the electrolytes, without prior detailed knowledge of the system. The captured images of the electrodeposition from the experiments are used to train and test the model. A comparison between the expected output image and predicted image on a pixel level, percentage mean squared error, absolute percentage error, and pattern density of the electrodeposit are investigated to assess the model accuracy. The randomness of the electrodeposition growth is outlined by investigating the fractal dimension and the interfacial length of the electrodeposits. The trained model predictions show a significant promise between all the experimentally obtained relevant parameters with the predicted one. It is expected that this deep learning-based approach for predicting random electrodeposition growth will be of immense help for designing and optimizing the relevant experimental scheme in near future without performing multiple experiments.

关键词： Electrodeposition Electrochemical cell Deep learning Data-driven modelling Convolutional long short-term memory

Inversion of radiative transfer model for retrieval of wheat biophysical parameters from broadband reflectance measurements

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Information Processing in Agriculture 2016年第2期3卷 107-118页

作者： Vinay Kumar Sehgal Debasish chakraborty Rabi Narayan Sahoo Division of Agricultural Physics Indian Agricultural Research InstituteNew Delhi 110012India

This study describes the retrieval of wheat biophysical variables of leaf chlorophyll(Cab),leaf area index(LAI),canopy chlorophyll(CCC),and leaf wetness(Cw)from broadband reflectance data corresponding to IRS LISS-3(Linear Imaging Self Scanner)sensor by inversion of PROSAIL5B canopy radiative transfer *** data of wheat crop,grown under different treatments,were measured by hand-held spectroradiometer and later integrated to LISS-3 reflectance using its band-wise relative spectral response *** inversion techniques were used and their performance was compared using different statistical parameters and target *** inversion techniques tried were:a look up table with best solution(LUT-I),a look up table with mean of best 10%solutions(LUT-II)and an artificial neural network(ANN).All the techniques could estimate the biophysical variables by capturing variability in their observed values,though accuracy of estimation varied among the three *** diagram clearly depicted the superiority of LUT-II over the other two approaches indicating that a mean of best 10%solutions is a better strategy while ANN was worst performer showing highest bias for all the *** all the three inversion techniques,the general order of retrieval accuracy was LAI>Cab>CCC>*** range of Cw was very narrow and none of the techniques could estimate variations in *** most of the cases,the parameters were underestimated by model *** best identified LUT-II technique was then applied to retrieve wheat LAI from IRS LISS-3 satellite image of 5-Feb-2012 in Sheopur *** comparison with ground observations showed that the RMSE of LAI retrieval was about 0.56,similar to that observed in ground *** findings of this study may help in refining the protocol for generating operational crop biophysical products from IRS LISS-3 or similar sensors.

关键词： PROSAIL Look up table Neural network Leaf area index Chlorophyll content Target diagram IRS LISS-3