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Numerical Study of Fuselage Impact on Acoustic Characteristics of a Helicopter Rotor 机身对直升机旋翼声特性影响的数值研究
Supercomputing Frontiers and Innovations Pub Date : 2022-11-01 DOI: 10.14529/jsfi220409
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引用次数: 0
Application of the Nonlinear SST Turbulence Model for Simulation of Anisotropic Flows 非线性海温湍流模型在各向异性流模拟中的应用
Supercomputing Frontiers and Innovations Pub Date : 2022-11-01 DOI: 10.14529/jsfi220404
{"title":"Application of the Nonlinear SST Turbulence Model for Simulation of Anisotropic Flows","authors":"","doi":"10.14529/jsfi220404","DOIUrl":"https://doi.org/10.14529/jsfi220404","url":null,"abstract":"","PeriodicalId":52144,"journal":{"name":"Supercomputing Frontiers and Innovations","volume":"25 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90390191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
A Comparison of Different Approaches for Predicting Transonic Buffet Onset on Infinite Swept Wings 无限后掠翼跨音速颤振起始预测不同方法的比较
Supercomputing Frontiers and Innovations Pub Date : 2022-11-01 DOI: 10.14529/jsfi220401
{"title":"A Comparison of Different Approaches for Predicting Transonic Buffet Onset on Infinite Swept Wings","authors":"","doi":"10.14529/jsfi220401","DOIUrl":"https://doi.org/10.14529/jsfi220401","url":null,"abstract":"","PeriodicalId":52144,"journal":{"name":"Supercomputing Frontiers and Innovations","volume":"32 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82758263","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Calculation of Electrostatic Potential Field of Coronavirus S Proteins for Brownian Dynamics Simulations 基于布朗动力学模拟的冠状病毒S蛋白静电势场计算
Supercomputing Frontiers and Innovations Pub Date : 2022-09-01 DOI: 10.14529/jsfi220304
E. P. Vasyuchenko, V. Fedorov, E. G. Kholina, S. Khruschev, I. Kovalenko, M. Strakhovskaya
{"title":"Calculation of Electrostatic Potential Field of Coronavirus S Proteins for Brownian Dynamics Simulations","authors":"E. P. Vasyuchenko, V. Fedorov, E. G. Kholina, S. Khruschev, I. Kovalenko, M. Strakhovskaya","doi":"10.14529/jsfi220304","DOIUrl":"https://doi.org/10.14529/jsfi220304","url":null,"abstract":"The Brownian dynamics method can give insight into the initial stages of the interaction of antiviral drug molecules with the structural components of bacteria or viruses. RAM of conventional personal computer allows calculation of Brownian dynamics of interaction of antiviral drugs with individual coronavirus S protein. However, scaling up this approach for modeling the interaction of antiviral drugs with the whole virion consisting of thousands of proteins and lipids is difficult due to high requirements for computing resources. In the case of the Brownian dynamics method, the main amount of RAM in the calculations is occupied by an array of values of the virion electrostatic potential field. When the system is increased from one S protein to the whole virion, the volume of data increases significantly. The standard protocol for calculating Brownian dynamics uses a three-dimensional grid with a spatial step of 1°A to calculate the electrostatic potential field. In this work, we consider the possibility of increasing the grid spacing parameter for calculating the electrostatic potential field of individual coronavirus S proteins. In this case, the amount of RAM occupied by the electrostatic potential field is reduced, which makes it possible to use personal computers for calculations. We performed Brownian dynamics simulations of interaction of an antiviral photosensitizer molecule with S proteins of three coronaviruses SARS-CoV, MERS-CoV, and SARS-CoV-2, and demonstrated that reduction of detalization of electrostatic potential field does not influence the results of Brownian dynamics much © The Authors 2022. This paper is published with open access at SuperFri.org","PeriodicalId":52144,"journal":{"name":"Supercomputing Frontiers and Innovations","volume":"83 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78103931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computational Alchemy Using Accelerated GPU Calculations: Fine Structural Tuning Inhibitors of L,D-transpeptidase 2 from Mycobacterium tuberculosis 使用加速GPU计算的计算炼金术:结核分枝杆菌L, d -转肽酶2的精细结构调整抑制剂
Supercomputing Frontiers and Innovations Pub Date : 2022-09-01 DOI: 10.14529/jsfi220305
{"title":"Computational Alchemy Using Accelerated GPU Calculations: Fine Structural Tuning Inhibitors of L,D-transpeptidase 2 from Mycobacterium tuberculosis","authors":"","doi":"10.14529/jsfi220305","DOIUrl":"https://doi.org/10.14529/jsfi220305","url":null,"abstract":"","PeriodicalId":52144,"journal":{"name":"Supercomputing Frontiers and Innovations","volume":"65 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84782867","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
How to Assess the Quality of Supercomputer Resource Usage 如何评估超级计算机资源使用质量
Supercomputing Frontiers and Innovations Pub Date : 2022-09-01 DOI: 10.14529/jsfi220301
{"title":"How to Assess the Quality of Supercomputer Resource Usage","authors":"","doi":"10.14529/jsfi220301","DOIUrl":"https://doi.org/10.14529/jsfi220301","url":null,"abstract":"","PeriodicalId":52144,"journal":{"name":"Supercomputing Frontiers and Innovations","volume":"55 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86790179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Scalability and Performance of a Program that Uses Domain Decomposition for Monte Carlo Simulation of Molecular Liquids 分子液体蒙特卡罗模拟的域分解程序的可扩展性和性能
Supercomputing Frontiers and Innovations Pub Date : 2022-09-01 DOI: 10.14529/jsfi220303
{"title":"Scalability and Performance of a Program that Uses Domain Decomposition for Monte Carlo Simulation of Molecular Liquids","authors":"","doi":"10.14529/jsfi220303","DOIUrl":"https://doi.org/10.14529/jsfi220303","url":null,"abstract":"","PeriodicalId":52144,"journal":{"name":"Supercomputing Frontiers and Innovations","volume":"48 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84801764","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A General Neural-Networks-Based Method for Identification of Partial Differential Equations, Implemented on a Novel AI Accelerator 一种基于神经网络的偏微分方程辨识方法，在新型人工智能加速器上实现
Supercomputing Frontiers and Innovations Pub Date : 2022-09-01 DOI: 10.14529/jsfi220302
{"title":"A General Neural-Networks-Based Method for Identification of Partial Differential Equations, Implemented on a Novel AI Accelerator","authors":"","doi":"10.14529/jsfi220302","DOIUrl":"https://doi.org/10.14529/jsfi220302","url":null,"abstract":"","PeriodicalId":52144,"journal":{"name":"Supercomputing Frontiers and Innovations","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81155597","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Search for Ligands Complementary to the 430-cavity of Influenza Virus Neuraminidase by Virtual Screening 虚拟筛选寻找流感病毒神经氨酸酶430空腔的互补配体
Supercomputing Frontiers and Innovations Pub Date : 2022-06-01 DOI: 10.14529/jsfi220207
{"title":"Search for Ligands Complementary to the 430-cavity of Influenza Virus Neuraminidase by Virtual Screening","authors":"","doi":"10.14529/jsfi220207","DOIUrl":"https://doi.org/10.14529/jsfi220207","url":null,"abstract":"","PeriodicalId":52144,"journal":{"name":"Supercomputing Frontiers and Innovations","volume":"33 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72744415","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular Modeling of Penicillin Acylase Binding with a Penicillin Nucleus by High Performance Computing: Can Enzyme or its Mutants Possess  beta-lactamase Activity? 青霉素酰化酶与青霉素核结合的高性能计算分子模型:酶或其突变体是否具有β -内酰胺酶活性?
Supercomputing Frontiers and Innovations Pub Date : 2022-06-01 DOI: 10.14529/jsfi220206
{"title":"Molecular Modeling of Penicillin Acylase Binding with a Penicillin Nucleus by High Performance Computing: Can Enzyme or its Mutants Possess  beta-lactamase Activity?","authors":"","doi":"10.14529/jsfi220206","DOIUrl":"https://doi.org/10.14529/jsfi220206","url":null,"abstract":"","PeriodicalId":52144,"journal":{"name":"Supercomputing Frontiers and Innovations","volume":"1998 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88244352","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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