Valentina D. Maslova, R. Reshetnikov, Vladimir V. Bezugolov, I. I. Lyubimov, A. Golovin
An in silico approach was adopted to identify potential cyclooxygenase inhibitors through molecular docking studies. Four potentially active molecules were generated by fusion of dopamine with ibuprofen or ketorolac derivatives. The binding mode of the considered ligands to cyclooxygenase-1 and cyclooxygenase-2 isoforms was described using Autodock Vina. Preliminary docking to full cyclooxygenase isoforms structures was used to determine possible binding sites for the described dopamine-derived ligands. The following more accurate docking iteration to the described binding sites was used to achieve better conformational sampling. Among the studied molecules, IBU-GABA-DA showed preferable binding to cyclooxygenase active site of cyclooxygenase-1, while IBU-DA bound to peroxidase site of cyclooxygenase-1, making these ibuprofen-comprising ligands a base for further research and design of selective cyclooxygenase1 inhibitors. Keterolac-derived ligands KET-DA and KET-GABA-DA demonstrated binding to both cyclooxygenase isoforms at a side pocket, which does not relate to any known functional site of cyclooxygenases and needs to be further investigated.
{"title":"Supercomputer Simulations of Dopamine-Derived Ligands Complexed with Cyclooxygenases","authors":"Valentina D. Maslova, R. Reshetnikov, Vladimir V. Bezugolov, I. I. Lyubimov, A. Golovin","doi":"10.14529/jsfi180411","DOIUrl":"https://doi.org/10.14529/jsfi180411","url":null,"abstract":"An in silico approach was adopted to identify potential cyclooxygenase inhibitors through molecular docking studies. Four potentially active molecules were generated by fusion of dopamine with ibuprofen or ketorolac derivatives. The binding mode of the considered ligands to cyclooxygenase-1 and cyclooxygenase-2 isoforms was described using Autodock Vina. Preliminary docking to full cyclooxygenase isoforms structures was used to determine possible binding sites for the described dopamine-derived ligands. The following more accurate docking iteration to the described binding sites was used to achieve better conformational sampling. Among the studied molecules, IBU-GABA-DA showed preferable binding to cyclooxygenase active site of cyclooxygenase-1, while IBU-DA bound to peroxidase site of cyclooxygenase-1, making these ibuprofen-comprising ligands a base for further research and design of selective cyclooxygenase1 inhibitors. Keterolac-derived ligands KET-DA and KET-GABA-DA demonstrated binding to both cyclooxygenase isoforms at a side pocket, which does not relate to any known functional site of cyclooxygenases and needs to be further investigated.","PeriodicalId":338883,"journal":{"name":"Supercomput. Front. Innov.","volume":"15 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123139509","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}
N. Nikitina, D. Pichugina, A. V. Oleynichenko, O. Ryzhova, K. Kopylov, V. Krotov, N. Kuz'menko
High-level procedures (MP2, CCSD, CCSD(T)) and reliable experimental data have been used to assess the performance of a variety of exchange-correlation functionals for the calculation of structures and energies of small models of thiolate-protected gold clusters. Clusters represent rather complicated objects for examination, therefore the simple models including Au2, AuS were considered to find an appropriate method to calculate Au-Au and Au-S interactions in protected clusters. The mean unsigned errors of the quantum chemical methods were evaluated via reliable experimental bond distances and dissociation energies of Au2 and AuS. Based on the calculation, the SVWN5, TPSS+D3, PBE96+D3, and PBE0+D3 were found to give the most reliable results and can be recommended for calculation of the structure and properties of thiolate-protected gold clusters. The influence of the relativistic corrections calculated in Dirac-Coulomb-Breit framework and inclusion of dispersion corrections on the structure and energy of thiolate-protected gold clusters have been analyzed.
{"title":"Test of Computational Approaches for Gold-Thiolate Clusters Calculation","authors":"N. Nikitina, D. Pichugina, A. V. Oleynichenko, O. Ryzhova, K. Kopylov, V. Krotov, N. Kuz'menko","doi":"10.14529/jsfi180409","DOIUrl":"https://doi.org/10.14529/jsfi180409","url":null,"abstract":"High-level procedures (MP2, CCSD, CCSD(T)) and reliable experimental data have been used to assess the performance of a variety of exchange-correlation functionals for the calculation of structures and energies of small models of thiolate-protected gold clusters. Clusters represent rather complicated objects for examination, therefore the simple models including Au2, AuS were considered to find an appropriate method to calculate Au-Au and Au-S interactions in protected clusters. The mean unsigned errors of the quantum chemical methods were evaluated via reliable experimental bond distances and dissociation energies of Au2 and AuS. Based on the calculation, the SVWN5, TPSS+D3, PBE96+D3, and PBE0+D3 were found to give the most reliable results and can be recommended for calculation of the structure and properties of thiolate-protected gold clusters. The influence of the relativistic corrections calculated in Dirac-Coulomb-Breit framework and inclusion of dispersion corrections on the structure and energy of thiolate-protected gold clusters have been analyzed.","PeriodicalId":338883,"journal":{"name":"Supercomput. Front. Innov.","volume":"87 3","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114023536","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}
{"title":"Regional Climate Model for the Lower Volga: Parallelization Efficiency Estimation","authors":"A. Titov, A. Khoperskov","doi":"10.14529/jsfi180413","DOIUrl":"https://doi.org/10.14529/jsfi180413","url":null,"abstract":"","PeriodicalId":338883,"journal":{"name":"Supercomput. Front. Innov.","volume":"4 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131389028","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}
The paper describes a supercomputer application in simulations of fluid-structure interaction problems. A compressible flow solver based on a high-accuracy scheme for unstructured hybrid meshes is considered. It combines an immersed boundary method with a dynamic mesh adaptation method in order to represent motion of solid objects in a turbulent flow. The use of immersed boundaries allows you to dynamically adapt the mesh resolution near moving solid surfaces without changing the mesh topology. Multilevel MPI + OpenMP parallelization of these components fits well with the architecture of modern cluster systems. The proposed implementation can engage thousands of CPU cores in one simulation efficiently. An example application is presented in which a high-speed turbulent flow around a cavity with a deflector is simulated.
{"title":"Supercomputer Simulations of Fluid-Structure Interaction Problems Using an Immersed Boundary Method","authors":"N. Zhdanova, A. Gorobets, I. Abalakin","doi":"10.14529/jsfi180408","DOIUrl":"https://doi.org/10.14529/jsfi180408","url":null,"abstract":"The paper describes a supercomputer application in simulations of fluid-structure interaction problems. A compressible flow solver based on a high-accuracy scheme for unstructured hybrid meshes is considered. It combines an immersed boundary method with a dynamic mesh adaptation method in order to represent motion of solid objects in a turbulent flow. The use of immersed boundaries allows you to dynamically adapt the mesh resolution near moving solid surfaces without changing the mesh topology. Multilevel MPI + OpenMP parallelization of these components fits well with the architecture of modern cluster systems. The proposed implementation can engage thousands of CPU cores in one simulation efficiently. An example application is presented in which a high-speed turbulent flow around a cavity with a deflector is simulated.","PeriodicalId":338883,"journal":{"name":"Supercomput. Front. Innov.","volume":"8 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134491464","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}
In this paper, we for the first time introduce a numerical scheme the solution of a nonlinear equation of the Gross–Pitaevskii type (GP) or the nonlinear Schrodinger equation (NLSE) with highest nonlinearities, which provides implementation of a complete set of motion integrals. This scheme was parallelly implemented on a non-uniform grid. Propagation of a ring laser beam with non-zero angular momentum in the filamentation mode is studied using the implemented numerical scheme. It is shown, that filaments under exposure to centrifugal forces escape to the periphery. Based on a number of numerical experiments, we have found the universal property of motion integrals in the non-conservative case for a given class of equations. Research of dynamics of angular momentum for a dissipative case are also presented. We found, that angular moment, particularly normed by initial energy during filamentation process, is quasi-constant.
{"title":"Algorithm of the Parallel Sweep Method for Numerical Solution of the Gross-Pitaevskii Equation with Highest Nonlinearities","authors":"A. Bulygin","doi":"10.14529/JSFI180415","DOIUrl":"https://doi.org/10.14529/JSFI180415","url":null,"abstract":"In this paper, we for the first time introduce a numerical scheme the solution of a nonlinear equation of the Gross–Pitaevskii type (GP) or the nonlinear Schrodinger equation (NLSE) with highest nonlinearities, which provides implementation of a complete set of motion integrals. This scheme was parallelly implemented on a non-uniform grid. Propagation of a ring laser beam with non-zero angular momentum in the filamentation mode is studied using the implemented numerical scheme. It is shown, that filaments under exposure to centrifugal forces escape to the periphery. Based on a number of numerical experiments, we have found the universal property of motion integrals in the non-conservative case for a given class of equations. Research of dynamics of angular momentum for a dissipative case are also presented. We found, that angular moment, particularly normed by initial energy during filamentation process, is quasi-constant.","PeriodicalId":338883,"journal":{"name":"Supercomput. Front. Innov.","volume":"34 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124977715","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}
The paper presents an adaptive load balancing method for the modified parallel Mind Evolutionary Computation (MEC ) algorithm. The proposed method takes into account an objective function’s topology utilizing the information obtained during the landscape analysis stage as well as the information on available computational resources. The modified MEC algorithm and proposed static load balancing method are designed for loosely coupled parallel computing systems and imply a minimal number of interactions between computational nodes when solving global optimization problems. A description of the proposed method is presented in this work along with the results of computational experiments, which were carried out with a use of multi–dimensional benchmark functions of various classes. Obtained results demonstrate that an effective use of available computational resources in the proposed method helps finding a better solution comparing to the traditional parallel MEC algorithm balancing. Further development of the proposed method requires more advanced termination criteria in order to avoid excessive iterations.
{"title":"Adaptive Load Balancing in the Modified Mind Evolutionary Computation Algorithm","authors":"Maxim Sakharov, A. Karpenko","doi":"10.14529/jsfi180401","DOIUrl":"https://doi.org/10.14529/jsfi180401","url":null,"abstract":"The paper presents an adaptive load balancing method for the modified parallel Mind Evolutionary Computation (MEC ) algorithm. The proposed method takes into account an objective function’s topology utilizing the information obtained during the landscape analysis stage as well as the information on available computational resources. The modified MEC algorithm and proposed static load balancing method are designed for loosely coupled parallel computing systems and imply a minimal number of interactions between computational nodes when solving global optimization problems. A description of the proposed method is presented in this work along with the results of computational experiments, which were carried out with a use of multi–dimensional benchmark functions of various classes. Obtained results demonstrate that an effective use of available computational resources in the proposed method helps finding a better solution comparing to the traditional parallel MEC algorithm balancing. Further development of the proposed method requires more advanced termination criteria in order to avoid excessive iterations.","PeriodicalId":338883,"journal":{"name":"Supercomput. Front. Innov.","volume":"31 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132605288","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}
B. Grigorenko, V. Mironov, Igor V. Polyakov, A. Nemukhin
Quantum chemistry methods are applied to obtain numerical solutions of the Schr¨odinger equation for molecular systems. Calculations of transitions between electronic states of large molecules present one of the greatest challenges in this field which require the use of supercomputer resources. In this work we describe the results of benchmark calculations of electronic excitation in the protein domains which were designed to engineer novel fluorescent markers operating in the near-infrared region. We demonstrate that such complex systems can be efficiently modeled with the hybrid qunatum mechanics/molecular mechanics approach (QM/MM) using the modern supercomputers. More specifically, the time-dependent density functional theory (TD-DFT) method was primarily tested with respect to its performance and accuracy. GAMESS (US) and NWChem software were benchmarked in direct and storage-based TDDFT calculations with the hybrid B3LYP density functional, both showing good scaling up to 32 nodes. We note that conventional SCF calculations greatly outperform direct SCF calculations for our test system. Accuracy of TD-DFT excitation energies was estimated by a comparison to the more accurate ab initio XMCQDPT2 method.
{"title":"Benchmarking Quantum Chemistry Methods in Calculations of Electronic Excitations","authors":"B. Grigorenko, V. Mironov, Igor V. Polyakov, A. Nemukhin","doi":"10.14529/JSFI180405","DOIUrl":"https://doi.org/10.14529/JSFI180405","url":null,"abstract":"Quantum chemistry methods are applied to obtain numerical solutions of the Schr¨odinger equation for molecular systems. Calculations of transitions between electronic states of large molecules present one of the greatest challenges in this field which require the use of supercomputer resources. In this work we describe the results of benchmark calculations of electronic excitation in the protein domains which were designed to engineer novel fluorescent markers operating in the near-infrared region. We demonstrate that such complex systems can be efficiently modeled with the hybrid qunatum mechanics/molecular mechanics approach (QM/MM) using the modern supercomputers. More specifically, the time-dependent density functional theory (TD-DFT) method was primarily tested with respect to its performance and accuracy. GAMESS (US) and NWChem software were benchmarked in direct and storage-based TDDFT calculations with the hybrid B3LYP density functional, both showing good scaling up to 32 nodes. We note that conventional SCF calculations greatly outperform direct SCF calculations for our test system. Accuracy of TD-DFT excitation energies was estimated by a comparison to the more accurate ab initio XMCQDPT2 method.","PeriodicalId":338883,"journal":{"name":"Supercomput. Front. Innov.","volume":"21 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123701637","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}
Petr V. Trifanov, Valeriia N. Kaneva, S. Strijhak, M. Panteleev, F. Ataullakhanov, J. Dunster, V. Voevodin, D. Nechipurenko
Formation of the platelet plug represents a primary response to the vessel wall injury, but may also result in vessel occlusion. The decrease of the local blood flow due to platelet thrombus formation may lead to serious complications, such as ischemic stroke and myocardial infarction. However, mechanisms responsible for regulation of thrombus dynamics are not clear. In order to get a deeper insight into the role of blood flow and platelet interactions in the formation of the primary platelet plug we developed a particle-based model of microvascular thrombosis using quasisteady flow approximation. In order to simulate thrombus dynamics at physiologically relevant timescales of several minutes, we took advantage of the supercomputer technologies. Our in silico analysis revealed the importance of platelet size heterogeneity for describing experimental data on microvascular thrombus formation. Thus, our model represents a useful tool for the supercomputeraided computational analysis of thrombus dynamics in the microvessels on physiologically relevant timescales.
{"title":"Developing Quasi-Steady Model for Studying Hemostatic Response Using Supercomputer Technologies","authors":"Petr V. Trifanov, Valeriia N. Kaneva, S. Strijhak, M. Panteleev, F. Ataullakhanov, J. Dunster, V. Voevodin, D. Nechipurenko","doi":"10.14529/jsfi180406","DOIUrl":"https://doi.org/10.14529/jsfi180406","url":null,"abstract":"Formation of the platelet plug represents a primary response to the vessel wall injury, but may also result in vessel occlusion. The decrease of the local blood flow due to platelet thrombus formation may lead to serious complications, such as ischemic stroke and myocardial infarction. However, mechanisms responsible for regulation of thrombus dynamics are not clear. In order to get a deeper insight into the role of blood flow and platelet interactions in the formation of the primary platelet plug we developed a particle-based model of microvascular thrombosis using quasisteady flow approximation. In order to simulate thrombus dynamics at physiologically relevant timescales of several minutes, we took advantage of the supercomputer technologies. Our in silico analysis revealed the importance of platelet size heterogeneity for describing experimental data on microvascular thrombus formation. Thus, our model represents a useful tool for the supercomputeraided computational analysis of thrombus dynamics in the microvessels on physiologically relevant timescales.","PeriodicalId":338883,"journal":{"name":"Supercomput. Front. Innov.","volume":"20 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127360424","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}
V. Fedorov, E. Kholina, I. Kovalenko, N. Gudimchuk
All-atom molecular dynamics simulation represents a computationally challenging, but powerful approach for studying conformational changes and interactions of biomolecules and their assemblies of different kinds. Usually, the numbers of simulated particles in modern molecular dynamics studies range from thousands to tens of millions, while the simulated timescales span from nanoseconds to microseconds. For cost and computation efficiency, it is important to determine the optimal computer hardware for simulations of biomolecular systems of different sizes and timescales. Here we compare performance and scalability of 17 commercially available computational architectures, using molecular dynamics simulations of water and two different protein systems in GROMACS-5 package as computing benchmarks. We report typical single-node performance of various combinations of modern CPUs and GPUs, as well as multiple-node performance of “Lomonosov-2” supercomputer in molecular dynamics simulations of different protein systems in nanoseconds per day. These data can be used as practical guidelines for selection of optimal computer hardware for various molecular dynamics simulation tasks.
{"title":"Performance Analysis of Different Computational Architectures: Molecular Dynamics in Application to Protein Assemblies, Illustrated by Microtubule and Electron Transfer Proteins","authors":"V. Fedorov, E. Kholina, I. Kovalenko, N. Gudimchuk","doi":"10.14529/jsfi180414","DOIUrl":"https://doi.org/10.14529/jsfi180414","url":null,"abstract":"All-atom molecular dynamics simulation represents a computationally challenging, but powerful approach for studying conformational changes and interactions of biomolecules and their assemblies of different kinds. Usually, the numbers of simulated particles in modern molecular dynamics studies range from thousands to tens of millions, while the simulated timescales span from nanoseconds to microseconds. For cost and computation efficiency, it is important to determine the optimal computer hardware for simulations of biomolecular systems of different sizes and timescales. Here we compare performance and scalability of 17 commercially available computational architectures, using molecular dynamics simulations of water and two different protein systems in GROMACS-5 package as computing benchmarks. We report typical single-node performance of various combinations of modern CPUs and GPUs, as well as multiple-node performance of “Lomonosov-2” supercomputer in molecular dynamics simulations of different protein systems in nanoseconds per day. These data can be used as practical guidelines for selection of optimal computer hardware for various molecular dynamics simulation tasks.","PeriodicalId":338883,"journal":{"name":"Supercomput. Front. Innov.","volume":"4 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114138468","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}
S. Khoperskov, Yulia A. Venichenko, S. Khrapov, E. Vasiliev
A parallel implementation of the magneto-hydrodynamical code for global modeling of the galactic evolution is reported. The code is parallelized by using MPI interface, and it shows ideal scaling up to 200–300 cores on Lomonosov supercomputer with fast interconnect. In the benchmarking of this code, we study the dynamics of a magnetized gaseous disk of a galaxy with a bar. We run a high-resolution 3D magnetohydrodynamic simulation taking into account the Milky Way-like gravitational potential, gas self-gravity and a network of cooling and heating processes in the interstellar medium. By using this simulation the evolution of morphology and enhancement of the magnetic field are explored. In agreement to hydrodynamical models, when the bar is strong enough, the gas develops sharp shocks at the leading side of the bar. In such a picture we found that when typically the magnetic field strength traces the location of the largescale shocks along the bar major axis, the magnetic field pressure weakens the shocks and reduces the inflow of gas towards the galactic center.
{"title":"High Performance Computing of Magnetized Galactic Disks","authors":"S. Khoperskov, Yulia A. Venichenko, S. Khrapov, E. Vasiliev","doi":"10.14529/JSFI180412","DOIUrl":"https://doi.org/10.14529/JSFI180412","url":null,"abstract":"A parallel implementation of the magneto-hydrodynamical code for global modeling of the galactic evolution is reported. The code is parallelized by using MPI interface, and it shows ideal scaling up to 200–300 cores on Lomonosov supercomputer with fast interconnect. In the benchmarking of this code, we study the dynamics of a magnetized gaseous disk of a galaxy with a bar. We run a high-resolution 3D magnetohydrodynamic simulation taking into account the Milky Way-like gravitational potential, gas self-gravity and a network of cooling and heating processes in the interstellar medium. By using this simulation the evolution of morphology and enhancement of the magnetic field are explored. In agreement to hydrodynamical models, when the bar is strong enough, the gas develops sharp shocks at the leading side of the bar. In such a picture we found that when typically the magnetic field strength traces the location of the largescale shocks along the bar major axis, the magnetic field pressure weakens the shocks and reduces the inflow of gas towards the galactic center.","PeriodicalId":338883,"journal":{"name":"Supercomput. Front. Innov.","volume":"118 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122466605","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}
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