检索结果-内蒙古大学图书馆

Tuning cooperative behavior in games with nonlinear opinion dynamics

学校读者我要写书评

暂无评论

arXiv 2021年

作者： Park, Shinkyu Bizyaeva, Anastasia Kawakatsu, Mari Franci, Alessio Leonard, Naomi Ehrich Computer Electrical and Mathematical Science and Engineering Division Thuwal23955-6900 Saudi Arabia Department of Mechanical and Aerospace Engineering Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Mathematics Department National Autonomous University of Mexico Mexico City04510 Mexico

We examine the tuning of cooperative behavior in repeated multi-agent games using an analytically tractable, continuous-time, nonlinear model of opinion dynamics. Each modeled agent updates its real-valued opinion about each available strategy in response to payoffs and other agent opinions, as observed over a network. We show how the model provides a principled and systematic means to investigate behavior of agents that select strategies using rationality and reciprocity, key features of human decision-making in social dilemmas. For two-strategy games, we use bifurcation analysis to prove conditions for the bistability of two equilibria and conditions for the first (second) equilibrium to reflect all agents favoring the first (second) strategy. We prove how model parameters, e.g., level of attention to opinions of others (reciprocity), network structure, and payoffs, influence dynamics and, notably, the size of the region of attraction to each stable equilibrium. We provide insights by examining the tuning of the bistability of mutual cooperation and mutual defection and their regions of attraction for the repeated prisoner's dilemma and the repeated multi-agent public goods game. Our results generalize to games with more strategies, heterogeneity, and additional feedback dynamics, such as those designed to elicit cooperation. Copyright © 2021, The Authors. All rights reserved.

关键词： Bifurcation (mathematics)

361 Drugs with Cutaneous Adverse Drug Reactions and their Potential to Modulate Aryl Hydrocarbon Receptor Activity

学校读者我要写书评

暂无评论

Journal of Investigative Dermatology 2024年第12期144卷 S290-S290页

作者： A. Kuklinski A.A. Momin S.T. Arold T. Haarmann-Stremmann B. Homey S. Meller Department of Dermatology University Hospital Düsseldorf Düsseldorf Germany Bioscience Program Biological and Environmental Science and Engineering Division King Abdullah University of Science and Technology (KAUST) Thuwal Saudi Arabia Computational Biology Research Center King Abdullah University of Science and Technology (KAUST) Thuwal Saudi Arabia IUF-Leibniz Research Institute for Environmental Medicine Düsseldorf Germany

Core packing of well-defined x-ray and NMR structures is the same

学校读者我要写书评

暂无评论

arXiv 2022年

作者： Grigas, Alex T. Liu, Zhuoyi Regan, Lynne O’Hern, Corey S. Graduate Program in Computational Biology and Bioinformatics Yale University New HavenCT06520 United States Integrated Graduate Program in Physical and Engineering Biology Yale University New HavenCT06520 United States Department of Mechanical Engineering and Materials Science Yale University New HavenCT06520 United States Institute of Quantitative Biology Biochemistry and Biotechnology Centre for Synthetic and Systems Biology School of Biological Sciences University of Edinburgh United Kingdom Department of Physics Yale University New HavenCT06520 United States Department of Applied Physics Yale University New HavenCT06520 United States

Numerous studies have investigated the differences and similarities between protein structures determined by solution NMR spectroscopy and those determined by x-ray crystallography. A fundamental question is whether any observed differences are due to differing methodologies, or to differences in the behavior of proteins in solution versus in the crystalline state. Here, we compare the properties of the hydrophobic cores of high-resolution protein crystal structures and those in NMR structures, determined using increasing numbers and types of restraints. Prior studies have reported that many NMR structures have denser cores compared to those of high-resolution x-ray crystal structures. Our current work investigates this result in more detail, and finds that these NMR structures tend to violate basic features of protein stereochemistry, such as small non-bonded atomic overlaps and few Ramachandran and side chain dihedral angle outliers. We find that NMR structures solved with more restraints, and which do not significantly violate stereochemistry, have hydrophobic cores that have a similar size and packing fraction as their counterparts determined by x-ray crystallography at high-resolution. These results lead us to conclude that, at least regarding the core packing properties, high-quality structures determined by NMR and x-ray crystallography are the same, and the differences reported earlier are most likely a consequence of methodology, rather than fundamental differences between the protein in the two different environments. Significance: Dense packing of hydrophobic residues is key to protein structure and stability. Previously, it has been noted that structures solved by NMR spectroscopy have denser cores than x-ray crystal structures. Here, we calculate the core size and packing fraction of NMR structures with experimental restraints in the PDB. Their cores are typically smaller, but denser. However, NMR structures with accurate stereochemistry possess core pa

关键词： X ray crystallography

Heterogeneous photocatalytic degradation of diuron on zinc oxide: Influence of surface-dependent adsorption on kinetics,degradation pathway,and toxicity of intermediates

学校读者我要写书评

暂无评论

Journal of Environmental sciences 2019年第10期31卷 97-111页

作者： Sutaporn Meephon Thanyada Rungrotmongkol Somchintana Puttamat Supareak Praserthdam Varong Pavarajarn Center of Excellence in Particle Technology Department of Chemical Engineering Faculty of Engineering Chulalongkorn University Bangkok 10330 Thailand Biocatalyst and Environmental Biotechnology Research Unit Department of Biochemistry Faculty of Science Chulalongkorn UniversityBangkok 10330 Thailand Bioinformatics and Computational Biology Program Graduated School Chulalongkorn University Bangkok 10330 Thailand Department of Chemistry Faculty of Science Thammasat University Pathumthani 12120 Thailand Center of Excellence on Catalysis and Catalytic Reaction Engineering Department of Chemical Engineering Faculty of EngineeringChulalongkorn University Bangkok 10330 Thailand Research Program in Hazardous Substance Management in Agricultural Industry Center of Excellence on Hazardous Substance Management(HSM) Bangkok 10330 Thailand

Heterogeneous photocatalytic reaction has been generally applied for degradation of toxic *** of a compound using the same kind of catalyst that was synthesized differently are commonly found in ***,the reported degradation intermediates are normally *** issue is especially important for the degradation of toxic compounds because intermediates may be more toxic than their parent compounds and understanding the reason is necessary if appropriate catalysts are to be *** work systematically compares the photocatalytic degradation of diuron,a toxic recalcitrant herbicide,on two forms of zinc oxide(ZnO),i.e.,conventional particles with zinc-and oxygen-terminated polar surfaces as the dominating planes,and nanorods with mixed-terminated nonpolar *** and theoretical results indicate that both the rate of reaction and the degradation pathway depend on the adsorption configuration of diuron onto the *** molecules adsorb in different alignments on the two surfaces,contributing to the formation of different degradation *** the aliphatic and aromatic sides of diuron adsorb on the polar surfaces simultaneously,leading to an attack by hydroxyl radicals from both *** the other hand,on the mixed-terminated surface,only the aliphatic part adsorbs and is *** exposed surface is therefore the key factor controlling the degradation *** diuron degradation on ZnO,a catalyst confined tomixed-terminated surfaces,i.e.,ZnO nanorods,is more desirable,as it avoids the formation of intermediates with potent phytotoxicity and cytogenotoxicity.

关键词： Diuron Photocatalysis Adsorption Degradation pathway Mechanism Toxicity

Nonuniform 3D finite difference elastic wave simulation on staggered grids

学校读者我要写书评

暂无评论

arXiv 2020年

作者： Gao, Longfei Ghattas, Omar Keyes, David Oden Institute for Computational Engineering and Sciences The University of Texas at Austin AustinTX78712 United States Oden Institute for Computational Engineering and Sciences Jackson School of Geosciences Department of Mechanical Engineering The University of Texas at Austin AustinTX78712 United States Applied Mathematics and Computational Science Program Extreme Computing Research Center King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia

We present an approach to simulate the 3D isotropic elastic wave propagation using nonuniform finite difference discretization on staggered grids. Specifically, we consider simulation domains composed of layers of uniform grids with different grid spacings, separated by nonconforming interfaces. We demonstrate that this layer-wise finite difference discretization has the potential to significantly reduce the simulation cost, compared to its fully uniform counterpart. Stability of such a discretization is achieved by using specially designed difference operators, which are variants of the standard difference operators with adaptations near boundaries or interfaces, and penalty terms, which are appended to the discretized wave system to weakly impose boundary or interface conditions. Combined with specially designed interpolation operators, the discretized wave system is shown to preserve the energy conserving property of the continuous elastic wave equation, and a fortiori ensure the stability of the simulation. Numerical examples are presented to demonstrate the efficacy of the proposed simulation approach. © 2020, CC BY.

关键词： Elastic waves

Quantifying random variability in decision-making in pediatric cardiac surgery

学校读者我要写书评

暂无评论

JTCVS Open 2025年

作者： Dlugos, Kayla V. Mazwi, Mjaye Signorile, Marisa Steve Fan, Chun-Po Trbovich, Patricia Honjo, Osami Institute of Medical Science University of Toronto ON Canada Division of Cardiovascular Surgery The Labatt Family Heart Centre The Hospital for Sick Children Toronto ON Canada Department of Surgery University of Toronto ON Canada Division of Cardiac Critical Care Seattle Children's Hospital Seattle Wash United States Ted Rogers Computational Program Ted Rogers Centre for Heart Research Peter Munk Cardiac Centre UHN Toronto ON Canada Institute of Health Policy Management and Evaluation University of Toronto Toronto ON Canada North York General Hospital Toronto ON Canada Institute of Biomedical Engineering University of Toronto Toronto ON Canada

Objective: Random variability in day-to-day decision-making referred to as “noise” is associated with variation that negatively affects both the reproducibility and quality of decision-making. Although well described in other fields, the prevalence and significance of noise in medical decision-making are understudied and largely unknown. The goal of this study was to quantify noise in medical decision-making using a noise audit. Methods: A noise audit was completed by 71 (n = 71) Heart Centre staff at the Hospital for Sick Children and Seattle Children's Hospital and involved a series of cases and questions surrounding decisions commonly encountered in the care for patients with transposition of the great arteries and critical aortic stenosis. Entropy was used to quantify total variation in responses. Because absolute entropy was not immediately comparable across audit questions with a different number of prespecified options, we reported a standardized version of entropy, which was calculated by dividing the absolute entropy by its theoretical maximum for each case. To compare responses in easy to hard questions across years of experience (<10 years and >10 years) and role, we reported aggregate entropy ratios. Aggregate entropy ratios were calculated by first stratifying by group of comparison and then calculating the standardized entropy for each question and taking the average of standardized entropies for easy questions and hard questions. Finally, to determine the ratio (easy to hard), we divided the average standardized entropy of the easy questions by the average standardized entropy of the hard questions. Results: The overall audit aggregate entropy ratio was 0.85 less than 1, indicating lower-complexity questions had less variation than higher-complexity questions. The aggregate entropy ratio for those with more than 10 years of experience was 0.8 and 0.87, respectively, for those with less than 10 years of experience. The aggregate entropy ratios for thos

关键词： congenital heart surgery entropy medical decision-making noise noise audit random variability

A machine learning-based high-precision density functional method for drug-like molecules

学校读者我要写书评

暂无评论

Artificial Intelligence Chemistry

Artificial Intelligence Chemistry 2024年第1期2卷

作者： Jin Xiao YiXiao Chen LinFeng Zhang Han Wang Tong Zhu Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development Shanghai Frontiers Science Center of Molecule Intelligent Syntheses School of Chemistry and Molecular Engineering East China Normal University Shanghai 200062 P.R. China Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 USA AI for Science Institute Beijing 100080 P.R. China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Beijing 100088 P.R. China NYU-ECNU Center for Computational Chemistry at NYU Shanghai Shanghai 200062 P.R. China Shenzhen Institute of Advanced Technology Chinese Academy of Sciences Shenzhen 518005 P.R. China

In computer-aided drug discovery, accurately determining the structure and properties of drug-like molecules is of utmost importance. This necessitates the use of precise and efficient electronic structure methods. Here, we developed two deep learning-based density functional methods, namely DeePHF and DeePKS, specifically tailored for drug-like molecules. Notably, DeePKS incorporates self-consistency into its framework. With a limited dataset labelled at the CCSD(T)/def2-TZVP level, both models have been able to achieve chemical accuracy in calculating molecular energies and have demonstrated excellent transferability. We anticipate that further advancements in this field will lead to the development of high-quality density functional methods designed specifically for drug discovery purposes. This research showcases the capabilities of deep learning approaches in simplifying the construction complexity associated with traditional DFT methods.

关键词： Machine Learning Density Functional Theory DeePHF DeePKS

computational Design of Anisotropic Stealthy Hyperuniform Composites with Engineered Directional Scattering Properties

学校读者我要写书评

暂无评论

arXiv 2023年

作者： Shi, Wenlong Keeney, David Chen, Duyu Jiao, Yang Torquato, Salvatore Materials Science and Engineering Arizona State University TempeAZ85287 United States Materials Research Laboratory University of California Santa BarbaraCA93106 United States Department of Physics Arizona State University TempeAZ85287 United States Department of Chemistry Princeton University PrincetonNJ08544 United States Department of Physics Princeton University PrincetonNJ08544 United States Princeton Institute of Materials Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

Disordered hyperuniform materials are an emerging class of exotic amorphous states of matter that endow them with singular physical properties, including large isotropic photonic band gaps, superior resistance to fracture, and nearly optimal electrical and thermal transport properties, to name but a few. Here, we generalize the Fourier-space based numerical construction procedure for designing and generating digital realizations of isotropic disordered hyperuniform two-phase heterogeneous materials (i.e., composites) developed by Chen and Torquato [Acta Mater. 142, 152 (2018)] to anisotropic microstructures with targeted spectral densities. Our generalized construction procedure explicitly incorporates the vector-dependent spectral density function χ˜V (k) of arbitrary form that is realizable. We demonstrate the utility of the procedure by generating a wide spectrum of anisotropic stealthy hyperuniform (SHU) microstructures with χ˜V (k) = 0 for k ∈ Ω, i.e., complete suppression of scattering in an "exclusion" region Ω around the origin in the Fourier space. We show how different exclusion-region shapes with various discrete symmetries, including circular-disk, elliptical-disk, square, rectangular, butterfly-shaped and lemniscate-shaped regions of varying size, affect the resulting statistically anisotropic microstructures as a function of the and phase volume fraction. The latter two cases of Ω lead to directionally hyperuniform composites, which are stealthy hyperuniform only along certain directions, and are non-hyperuniform along others. We find that, while the circular-disk exclusion regions give rise to isotropic hyperuniform composite microstructures, the directional hyperuniform behaviors imposed by the shape asymmetry (or anisotropy) of certain exclusion regions give rise to distinct anisotropic structures and degree of uniformity in the distribution of the phases on intermediate and large length scales along different directions. Moreover, while the anisotr

关键词： Volume fraction

Diamine Surface Passivation and Post-Annealing Enhance Performance of Silicon-Perovskite Tandem Solar Cells

学校读者我要写书评

暂无评论

arXiv 2024年

作者： Taddei, Margherita Contreras, Hannah Doan, Hai-Nam McCarthy, Declan P. Seo, Seongrok Westbrook, Robert J.E. Graham, Daniel J. Datta, Kunal Carroy, Perrine Muñoz, Delfina Correa-Baena, Juan-Pablo Barlow, Stephen Marder, Seth R. Smith, Joel A. Snaith, Henry J. Ginger, David S. Department of Chemistry University of Washington SeattleWA98195 United States Department of Physics University of Oxford OxfordOX1 3PU United Kingdom Institute of Materials Science Technical University of Munich München85748 Germany Department of Chemistry University of Colorado-Boulder BoulderCO80309 United States Department of Bioengineering University of Washington SeattleWA98195 United States School of Materials Science and Engineering Georgia Institute of Technology North Ave NW AtlantaGA30332 United States Université Grenoble Alpes CEA Liten Campus Ines Le Bourget du Lac73375 France Renewable and Sustainable Energy Institute University of Colorado-Boulder BoulderCO80309 United States Department of Chemical and Biological Engineering and Materials Science Program University of Colorado-Boulder BoulderCO80309 United States Physical Sciences Division Physical and Computational Sciences Directorate Pacific Northwest National Laboratory RichlandWA99352 United States

We show that the use of 1,3-diaminopropane (DAP) as a chemical modifier at the perovskite/electron-transport layer (ETL) interface enhances the power conversion efficiency (PCE) of 1.7 eV bandgap FACs mixed-halide perovskite single-junction cells, primarily by boosting the open-circuit voltage (VOC) from 1.06 V to 1.15 V. Adding a post-processing annealing step after C60 evaporation, further improves the fill factor (FF) by 20% from the control to the DAP + post-annealing devices. Using hyperspectral photoluminescence microscopy, we demonstrate that annealing helps improve compositional homogeneity at the top and bottom interfaces of the solar cell, which prevents detrimental bandgap pinning in the devices and improves C60 adhesion. Using time-of-flight secondary ion mass spectrometry, we show that DAP reacts with formamidinium present near the surface of the perovskite lattice to form a larger molecular cation, 1,4,5,6-tetrahydropyrimidinium (THP) that remains at the interface. Combining the use of DAP and the annealing of C60 interface, we fabricate Si-perovskite tandems with PCE of 25.29%, compared to 23.26% for control devices. Our study underscores the critical role of chemical reactivity and thermal post-processing of the C60/Lewis-base passivator interface in minimizing device losses and advancing solar-cell performance of wide-bandgap mixed-cation mixed-halide perovskite for tandem application. © 2024, CC BY.

关键词： Perovskite