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Computer Science, Interdisciplinary Applications
Weijie Hua
Summary: This work introduces a program called MCNOX for computing and analyzing ultrafast nonlinear X-ray spectra. It is designed for cutting-edge applications in photochemistry/photophysics enabled by X-ray free-electron lasers and high harmonic generation light sources. The program can calculate steady-state X-ray absorption spectroscopy and three types of ultrafast nonlinear X-ray spectra, and it is capable of identifying major electronic transitions and providing physical and chemical insights from complex signals.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
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Computer Science, Cybernetics
Zhuoyue Diao, Pu Meng, Xin Meng, Liqun Zhang
Summary: This study explores the virtual world within digital games and analyzes the design attributes, consequences, and values sought by users. Virtual worlds can have positive effects on users' real lives, but also introduce negative consequences. To address this issue, initial steps are proposed to create a structural framework for enhancing the player experience.
ENTERTAINMENT COMPUTING
(2024)
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Computer Science, Interdisciplinary Applications
Karima Mokni, Mohamed Ch-Chaoui
Summary: In this study, the dynamics of a discrete-time evolutionary Beverton-Holt model under the immigration effect are investigated. It is established that the system undergoes bifurcations when the immigration effect exceeds certain critical values. Numerical simulations, such as bifurcation diagrams and time series, are used to illustrate the theoretical analysis and demonstrate the complex dynamical behaviors of the model.
MATHEMATICS AND COMPUTERS IN SIMULATION
(2024)
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Computer Science, Interdisciplinary Applications
Xin He, Xiaojun Mao, Zhonglei Wang
Summary: This paper proposes a nonparametric imputation method with sparsity to estimate the finite population mean, using an efficient kernel method and sparse learning for estimation. An augmented inverse probability weighting framework is adopted to achieve a central limit theorem for the proposed estimator under regularity conditions.
COMPUTATIONAL STATISTICS & DATA ANALYSIS
(2024)
Article
Computer Science, Interdisciplinary Applications
Bhagya Jyoti Nath, Khadijeh Sadri, Hemanta Kumar Sarmah, Kamyar Hosseini
Summary: This paper proposes a mathematical model to describe the dynamics of HIV under combination of antiretroviral treatment and immunotherapy. The study finds that combining immunotherapy with antiretroviral drugs can minimize the side effects and cost of the drugs, and this finding is supported by clinical trial results.
MATHEMATICS AND COMPUTERS IN SIMULATION
(2024)
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Computer Science, Interdisciplinary Applications
Anil K. Vashishth, Komal Basaiti
Summary: This article proposes a deterministic model of two COVID-19 strains that incorporates non-pharmaceutical preventive strategies and an imperfect vaccine. The model is rigorously analyzed and calibrated, showing that the Omicron variant has the ability to competitively exclude other variants. The impact of vaccine and infection-induced immunities on the pandemic is studied, with vaccine-derived immunity exerting a greater influence on the current wave. The article also estimates the minimum percentage of vaccinated people required to reach community-wide herd immunity.
MATHEMATICS AND COMPUTERS IN SIMULATION
(2024)
Article
Computer Science, Interdisciplinary Applications
Hasan Karjoun, Abdelaziz Beljadid
Summary: In this study, we developed a numerical model based on the depth-averaged shallow water equations to simulate flows through vegetation field. The model takes into account the drag and inertia forces induced by vegetation, using different formulations for the stem drag coefficient. Turbulence induced by vegetation is also considered through the addition of diffusion terms in the momentum equations. The proposed numerical model is validated through numerical simulations and shows good accuracy in simulating overland flows under vegetation effects.
MATHEMATICS AND COMPUTERS IN SIMULATION
(2024)
Article
Computer Science, Interdisciplinary Applications
Christian H. Weiss, Fukang Zhu
Summary: This study introduces a multiplicative error model (CMEMs) for discrete-valued count time series, which is closely related to the integer-valued generalized autoregressive conditional heteroscedasticity (INGARCH) models. It derives the stochastic properties and estimation approaches of different types of INGARCH-CMEMs, and demonstrates their performance and application through simulations and real-world data examples.
COMPUTATIONAL STATISTICS & DATA ANALYSIS
(2024)
Article
Computer Science, Interdisciplinary Applications
Joshua Sunday, Ali Shokri, Nathaniel Mahwash Kamoh, Bwebum Cleofas Dang, Nazim Idrisoglu Mahmudov
Summary: A new computational approach called TPHBM was proposed in this research to solve rigid second order problems, and the analysis of its basic properties showed that it outperformed other existing methods.
MATHEMATICS AND COMPUTERS IN SIMULATION
(2024)
Article
Computer Science, Interdisciplinary Applications
Vikas Maurya, Ankit Singh, Vivek S. Yadav, Manoj K. Rajpoot
Summary: This paper presents a novel approach for numerically simulating partial integro-differential equations that arise in option pricing under jump-diffusion models. The method avoids the need for numerical or analytical inversion of the coefficient matrix by using implicit-explicit Runge-Kutta type methods. The approach combines these methods with an operator splitting technique to efficiently solve the linear complementarity problem.
MATHEMATICS AND COMPUTERS IN SIMULATION
(2024)
Article
Computer Science, Interdisciplinary Applications
Ciro Eduardo Bazan Navarro, Renato Mario Benazic Tome
Summary: In this article, the conditions for the structural stability of a fractional order IS-LM-AS dynamic model with adaptive expectations are analyzed. The paper presents the conditions for the economic system to exhibit periodic movement and highlights the essential role of all structural parameters in determining its global stability and bifurcation.
MATHEMATICS AND COMPUTERS IN SIMULATION
(2024)
Article
Computer Science, Interdisciplinary Applications
Giulia Caselli, Maxence Delorme, Manuel Iori, Carlo Alberto Magni
Summary: This study addresses a real-world scheduling problem and proposes four exact methods to solve it. The methods are evaluated through computational experiments on different types of instances and show competitive advantages on specific subsets. The study also demonstrates the generalizability of the algorithms to related scheduling problems with contiguity constraints.
COMPUTERS & OPERATIONS RESEARCH
(2024)
Article
Biochemical Research Methods
Nousheen Parvaiz, Asma Abro, Syed Sikander Azam
Summary: Protein Tyrosine Phosphatase 1B (PTP1B) is a negative regulator of insulin signaling pathways and has potential as a medicinal target. This study explores the binding and conformational orientation of zinc(II) complexes in PTP1B using advanced computational methods. The findings suggest that zinc(II) complexes can bind to important residues in the enzyme and inhibit its activity.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
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Computer Science, Interdisciplinary Applications
Bechir Naffeti, Hamadi Ammar, Walid Ben Aribi
Summary: This paper proposes a branch and bound multidimensional Holder optimization method, which converts a multivariate objective function into a single variable function and minimizes it using an iterative optimization method. The method is applied to solve a parameters identification problem resulting from the increase in infections, providing information about the prevalence and infection force.
MATHEMATICS AND COMPUTERS IN SIMULATION
(2024)
Article
Computer Science, Interdisciplinary Applications
Heba F. Eid, Erik Cuevas, Romany F. Mansour
Summary: The proposed modified Bonobo optimizer algorithm dynamically adjusts the trajectory of each search agent to overcome the flaw of the original algorithm and improve the performance and solution quality by exploring and exploiting different regions of the solution space.
MATHEMATICS AND COMPUTERS IN SIMULATION
(2024)
Article
Biochemical Research Methods
Jerica Wilson, Bahrad A. Sokhansanj, Wei Chuen Chong, Rohan Chandraghatgi, Gail L. Rosen, Hai-Feng Ji
Summary: Fragment-based drug design is a computer-aided drug discovery method, however, it has limitations in processing time and success rate. In this study, a new method called Fragment Databases from Screened Ligands Drug Design (FDSL-DD) was proposed, which intelligently incorporates fragment characteristics into the drug design process to improve the binding affinity between drugs and protein targets.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Computer Science, Interdisciplinary Applications
Jose M. Rodriguez-Borbon, Xian Wang, Adrian P. Dieguez, Khaled Z. Ibrahim, Bryan M. Wong
Summary: This paper presents an open-source software package called TRAVOLTA for massively parallelized quantum optimal control calculations on GPUs. The TRAVOLTA package is an improvement on the previous NIC-CAGE algorithm and incorporates algorithmic improvements for faster convergence. Three different variants of GPU parallelization are examined to evaluate their performance in constructing optimal control fields in various quantum systems. The benchmarks show that the GPU-enhanced TRAVOLTA code produces the same results as previous CPU-based algorithms but with a speedup of more than ten times. The GPU enhancements and algorithmic improvements allow large quantum optimal control calculations to be efficiently executed on modern multi-core computational hardware.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Leandro Benatto, Omar Mesquita, Lucimara S. Roman, Rodrigo B. Capaz, Graziani Candiotto, Marlus Koehler
Summary: Photoluminescence Quenching Simulator (PLQ-Sim) is a user-friendly software for studying the dynamics of photoexcited states at the interface between organic semiconductors. It provides important information on organic photovoltaic and photothermal devices and calculates transfer rates and quenching efficiency.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Niklas Kuehl, Hendrik Fischer, Michael Hinze, Thomas Rung
Summary: The article presents a strategy and algorithm for simulation-accompanying, incremental Singular Value Decomposition (SVD) for time-evolving, spatially parallel discrete data sets. The proposed method improves computational efficiency by introducing a bunch matrix, resulting in higher accuracy and practical applicability.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Biochemical Research Methods
M. Chamani, G. H. Farrahi
Summary: This paper employs the Generalized Particle (GP) method to simulate nanoindentation and nanoscratching, showing that this method maintains consistent atomic properties across different scales and achieves results consistent with full atomic simulations.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
