Exploring the mechanism of action of Xuanfei Baidu granule (XFBD) in the treatment of COVID-19 based on molecular docking and molecular dynamics by Li Xiong, Junfeng Cao, Xingyu Yang, Shengyan Chen, Mei Wu, Chaochao Wang, Hengxiang Xu, Yijun Chen, Ruijiao Zhang, Xiaosong Hu, Tian Chen, Jing Tang, Qin Deng, Dong Li, Zheng Yang, Guibao Xiao, Xiao Zhang

“…Molecular dynamics simulation verification was carried out to combine the active ingredient and the target with a stable combination. The supercomputer platform was used to measure and analyze the number of hydrogen bonds, the binding free energy, the stability of protein target at the residue level, the solvent accessible surface area, and the radius of gyration.ResultsXFBD had 1308 gene targets, COVID-19 had 4600 gene targets, the intersection gene targets were 548. …”
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Steady-state deduction methods of a power system based on the prediction of large-scale wind power clusters by Rongqiang Feng, Rongqiang Feng, Haiping Yu, Haiping Yu, Xueqiong Wu, Xueqiong Wu, Chenxi Huang, Chenxi Huang, Tianchi Du, Wei Ding

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Study on Load Balanced Particle Weight Adjustment Algorithm for Particle Parallel Monte Carlo Criticality Calculation by FU Yuanguang;LIU Peng;LI Rui;WANG Xin;DENG Li

“…Further, BEAVRS whole core problem was used on TianheⅡ supercomputer to test the weak and strong scaling parallel efficiency of the new algorithm, with 9254% and 8147% respectively of 4 800 processes relative to 128 processes.…”
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Compressive Strength Characteristics of Long Tubular Bones after Hyperthermal Ablation by Denis Pakhmurin, Viktoriya Pakhmurina, Alexander Kashin, Alexey Kulkov, Igor Khlusov, Evgeny Kostyuchenko, Ivan Sidorov, Ilya Anisenya

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Hyperspectral Image Classification Based on Dense Pyramidal Convolution and Multi-Feature Fusion by Junsan Zhang, Li Zhao, Hongzhao Jiang, Shigen Shen, Jian Wang, Peiying Zhang, Wei Zhang, Leiquan Wang

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Creating a platform for collaborative genomic research by Mark Smithson, James Frost, Julie Williams, Rebecca Simms, Elisa Majounie, Christine Kitchen, Nandini Badarinarayan, Andrew Moreton, Nicola Denning, Christian Bannister

“…The platform integrates with a supercomputer allowing complex analysis of data to be undertaken easily using novel code or predefined workflows. …”
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The Philosophy of Cybernetics by Jeremy Horne

“…Now, modern computing is moving towards supercomputers, the Q-bit, based on superposition as the computing unit. …”
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In silico and in vitro studies of potential inhibitors against Dengue viral protein NS5 Methyl Transferase from Ginseng and Notoginseng by Viwan Jarerattanachat, Chompunuch Boonarkart, Supa Hannongbua, Prasert Auewarakul, Ruchuta Ardkhean

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New Pathways for Formation of Acids and Carbonyl Products in Low-Temperature Oxidation: The Korcek Decomposition of γ-Ketohydroperoxides by Meana-Pañeda, Rubén, Yang, Ke R., Truhlar, Donald G., Jalan, Amrit, Alecu, Ionut M, Aguilera Iparraguirre, Jorge, Merchant, Shamel S., Green, William H

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Quantitative Modeling of Water Demand to Support a Continuous Human Presence on Mars by Charoenboonvivat, Yana

“…A Monte Carlo simulation was completed using the MIT SuperCloud supercomputer for the same five discrete cases, which marked the first time HPC was used to produce HabNet simulation results. …”
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Domain decomposition preconditioners for higher-order discontinuous Galerkin discretizations by Diosady, Laslo Tibor

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Skyrmion-(anti) vortex coupling in a chiral magnet-superconductor heterostructure by Petrović, Alexander Paul, Raju, M., Tee, X. Y., Louat, A., Maggio-Aprile, I., Menezes, R. M., Wyszyński, M. J., Duong, N. K., Reznikov, M., Renner, Ch., Milošević, M. V., Panagopoulos, C.

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Application of machine learning to the study of QCD transition in heavy ion collisions by LI Fupeng, PANG Longgang, WANG Xinnian

“…To study the transition from normal nuclear matter or hadron resonance gas to QGP, non-perturbative quantum chromodynamics (QCD) must be solved on supercomputers using the lattice numerical method (lattice Quantum Chromodynamics, lattice QCD). …”
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Ten Fast Transfer Learning Models for Carotid Ultrasound Plaque Tissue Characterization in Augmentation Framework Embedded with Heatmaps for Stroke Risk Stratification by Skandha S. Sanagala, Andrew Nicolaides, Suneet K. Gupta, Vijaya K. Koppula, Luca Saba, Sushant Agarwal, Amer M. Johri, Manudeep S. Kalra, Jasjit S. Suri

“…<i>Methods:</i> As pertained weights were used in the supercomputer framework, we hypothesize that transfer learning (TL) provides improved performance compared with deep learning. …”
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Assessing the sensitivity of aerosol mass budget and effective radiative forcing to horizontal grid spacing in E3SMv1 using a regional refinement approach by J. Li, K. Zhang, T. Hassan, S. Zhang, P.-L. Ma, B. Singh, Q. Yan, Q. Yan, H. Huang

“…Understanding the sensitivities is necessary for the development of Earth system models at higher resolutions with the deployment of more powerful supercomputers. Using the Energy Exascale Earth System Model (E3SM) version 1, this study investigates the impact of horizontal grid spacing on the simulated aerosol mass budget, aerosol–cloud interactions, and the effective radiative forcing of anthropogenic aerosols (ERF<span class="inline-formula">_aer</span>) over the contiguous United States. …”
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Large-scale biophysically detailed model of somatosensory thalamocortical circuits in NetPyNE by Fernando S. Borges, Fernando S. Borges, Joao V. S. Moreira, Lavinia M. Takarabe, William W. Lytton, William W. Lytton, William W. Lytton, Salvador Dura-Bernal, Salvador Dura-Bernal

“…It also facilitates running parallel simulations, automates the optimization and exploration of parameters using supercomputers, and provides a wide range of built-in analysis functions. …”
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An <i>O</i>(log₂<i>N</i>) Fully-Balanced Resampling Algorithm for Particle Filters on Distributed Memory Architectures by Alessandro Varsi, Simon Maskell, Paul G. Spirakis

“…A state-of-the-art redistribution takes <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>O</mi><mo>(</mo><msup><mrow><mo>(</mo><msub><mo form="prefix">log</mo><mn>2</mn></msub><mi>N</mi><mo>)</mo></mrow><mn>2</mn></msup><mo>)</mo></mrow></semantics></math></inline-formula> computations on Distributed Memory (DM) architectures, which most supercomputers adopt, whereas redistribution can be performed in <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>O</mi><mo>(</mo><msub><mo form="prefix">log</mo><mn>2</mn></msub><mi>N</mi><mo>)</mo></mrow></semantics></math></inline-formula> on Shared Memory (SM) architectures, such as GPU or mainstream CPUs. …”
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How many qubits are needed for quantum computational supremacy? by Dalzell, Alexander M., Harrow, Aram W., Koh, Dax Enshan, La Placa, Rolando L

“…However, the asymptotic nature of this conclusion prevents us from calculating exactly how many qubits these quantum circuits must have for their classical simulation to be intractable on modern classical supercomputers. We refine these quantum computational supremacy arguments and perform such a calculation by imposing fine-grained versions of the non-collapse conjecture. …”
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Emerging role of artificial intelligence in cardiac electrophysiology by Rajesh Kabra, MD, FHRS, Sharat Israni, PhD, Bharat Vijay, MS, Chaitanya Baru, PhD, Raghuveer Mendu, BTech, Mark Fellman, BS, Arun Sridhar, MD, FHRS, Pamela Mason, MD, FHRS, Jim W. Cheung, MD, FHRS, Luigi DiBiase, MD, PhD, FHRS, Srijoy Mahapatra, MD, FHRS, Jerome Kalifa, MD, PhD, Steven A. Lubitz, MD, Peter A. Noseworthy, MD, FHRS, Rachita Navara, MD, David D. McManus, MD, FHRS, Mitchell Cohen, MD, Mina K. Chung, MD, FHRS, Natalia Trayanova, PhD, FHRS, Rakesh Gopinathannair, MD, FHRS, Dhanunjaya Lakkireddy, MD, FHRS

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Comparative Transcriptome Profiling of Human and Pig Intestinal Epithelial Cells after Porcine Deltacoronavirus Infection by Diana Cruz-Pulido, Patricia A. Boley, Wilberforce Zachary Ouma, Moyasar A. Alhamo, Linda J. Saif, Scott P. Kenney

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