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QUANTIFYING INTERSPECIFIC COMPETITION BETWEEN CANCER AND NORMAL CELLS USING USING NONLINEAR MIXED EFFECTS AND ORDINARY DIFFERENTIAL EQUATION MODELING

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Hematology, Transfusion and Cell Therapy 2025年 47卷 103779-103779页

作者： Letícia Fernanda Alves Mauro César Cafundó Morais João Frederico Costa Azevedo Meyer Diego Samuel Rodrigues PhD Program in Applied Mathematics Universidade Estadual de Campinas (UNICAMP) Campinas SP Brazil Department of Clinical Analysis Faculdade de Ciências Farmacêuticas Universidade de São Paulo (USP) São Paulo SP Brazil Instituto de Matemática Estatística e Computação Científica Universidade Estadual de Campinas (UNICAMP) Campinas SP Brazil Faculdade de Tecnologia Universidade Estadual de Campinas (UNICAMP) Limeira SP Brazil

Introduction/Justification Tumor growth has been widely studied through various methodologies. In mathematical oncology, researchers use ordinary differential equations (ODEs) to analyze tumor dynamics. These models present meaningful parameters to link mathematical theory with experimental data. For in vitro cocultures, parameters quantifying cellular competition clarify interactions between tumor and normal cells. Objectives This research investigates the interaction between cancer and normal cells during competition, focusing on the in vitro growth of SK-MEL-147 (metastatic melanoma) and HaCaT (immortalized epithelial cells) cell lines. Using an ODE model with cell numbers as dependent variables, we quantify interspecific competition through the parameters α_{12} (impact of SK-MEL-147 on HaCaT) and α_{21} (impact of HaCaT on SK-MEL-147). Materials and Methods The in vitro cell growth experiments from Morais \textit{et al}., (2017), https://***/10.1038/s41598-017-07553-6, allowed us to estimate parameters for Gatenby's 1996 ODE model. We used a nonlinear mixed effects model from NLMEModeling (https://***/10.48550/arXiv.2011.06879) to account for observation errors and biological variability. Results The curve fitting matched the experimental data for both cell types. Parameter estimates showed that SK-MEL-147 cells experienced stronger inhibition from HaCaT cells than the reverse, suggesting normal cells hinder cancer cell growth upon contact. Conclusion Nonlinear mixed effects modeling successfully fit Gatenby's mathematical model to the experimental data, providing competition parameters that clarified interspecific interactions in tumor dynamics. Such models can predict cell growth behavior, supporting experimental design and reducing the need for preliminary \textit{in vitro} tests.

关键词： HaCaT Cell Lineage SK-MEL-147 Cell Lineage Skin cancer

Strengthening the Link Between Fullerenes and a Subset of Diffuse Interstellar Bands

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arXiv 2025年

作者： Majaess, Daniel Harriott, Tina A. Seuret, Halis Morera-Boado, Cercis Massa, Lou Matta, Chérif F. Department of Chemistry and Physics Mount Saint Vincent University HalifaxNSB3M2J6 Canada Department of Mathematics and Statistics Mount Saint Vincent University HalifaxNSB3M2J6 Canada Centro de Investigaciones Químicas IICBA Universidad Autónoma del Estado de Morelos Morelos Cuernavaca62209 Mexico IXM-Cátedra Conahcyt-Centro de Investigaciones Químicas IICBA Universidad Autónoma del Estado de Morelos Morelos Cuernavaca62209 Mexico Hunter College The PhD Program of the Graduate Center City University of New York New York United States Department of Chemistry Saint Mary’s University HalifaxNSB3H3C3 Canada Département de Chimie Université Laval QuébecG1V0A6 Canada Department of Chemistry Dalhousie University HalifaxNSB3H4J3 Canada

A debate persists regarding the correlation between the DIBs 9577 and 9632 Å, and whether they share a common molecular carrier (i.e., C+60). A robust high correlation determination emerges after bridging the baseline across an order of magnitude ( 50 − 700 mÅ, r = 0.93 ± 0.02), and nearly doubling the important higher equivalent width domain by adding new Mg II-corrected sightlines. Moreover, additional evidence is presented of possible DIB linkages to fullerenes, whereby attention is drawn to DIBs at 7470.38, 7558.44, and 7581.47 Å, which match the Campbell experimental results for C+70 within 1 Å, and the same is true of 6926.48 and 7030.26 Å for C2+70 . Yet their current correlation uncertainties are unsatisfactory and exacerbated by expectedly low EWs (e.g., EW = 4 mÅ for 6926.48 Å), and thus further observations are required to assess whether they represent a bona fide connection or numerical coincidence. © 2025, CC BY.

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Potential Vibrational Modes Tied to Diffuse Interstellar Bands

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arXiv 2025年

作者： Majaess, Daniel Seuret, Halis Harriott, Tina A. Morera-Boado, Cercis Sullivan, Ailish Massa, Lou Matta, Chérif F. Department of Chemistry and Physics Mount Saint Vincent University HalifaxNSB3M2J6 Canada Centro de Investigaciones Químicas IICBA Universidad Autónoma del Estado de Morelos Morelos Cuernavaca62209 Mexico Department of Mathematics and Statistics Mount Saint Vincent University HalifaxNSB3M2J6 Canada IXM-Cátedra Conahcyt Centro de Investigaciones Químicas IICBA Universidad Autónoma del Estado de Morelos Morelos Cuernavaca62209 Mexico Hunter College PhD Program of the Graduate Center City University of New York New York United States Department of Chemistry Saint Mary’s University HalifaxNSB3H3C3 Canada Département de Chimie Université Laval QuébecG1V0A6 Canada Department of Chemistry Dalhousie University HalifaxNSB3H4J3 Canada

Potential vibrational modes associated with diffuse interstellar bands (DIBs) could be discerned by examining energy differences between correlated DIBs. Consequently, ≈ 103 higher correlated DIB pairs (r − σr ≥ 0.8, ≥ 12 sightlines) were extracted from the Apache Point Observatory DIB catalog, and their energy spacings computed. In this first macro exploratory step, a histogram possibly reveals chemical bond signatures of C≡C, C≡N, S−H, C−O, C=O, Si−H, N−H, C−H (aliphatic), C...C (in-ring), and aromatics (C−H stretch, C...C in-ring, oop C−H bending, and overtones). Continued research is required to (in)validate the histogram approach, mitigate noise, scrutinize maxima, break degeneracies, and converge upon an optimal framework. © 2025, CC BY.

关键词： Bond strength (chemical)

Metal ratio and bimetal nanoarchitectonics of ammonia-based fluoride complex induced nickel hydroxide and manganese oxide composites as active materials of an energy storage device

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Journal of Energy Storage 2024年 80卷

作者： Hsu, Chuan-Chih Yu, You Zher Wu, Chung-Hsien Lee, Pin-Yan Chen, Hung-Ming Husain, Sadang Kongvarhodom, Chutima Hsiao, Yu-Cheng Lin, Lu-Yin Division of Cardiovascular Surgery Department of Surgery School of Medicine College of Medicine Taipei Medical University Taiwan Division of Cardiovascular Surgery Department of Surgery Taipei Medical University Hospital Taiwan Department of Chemical Engineering and Biotechnology National Taipei University of Technology Taipei Taiwan Gingen Technology Co. LTD. Rm. 7 10F. No.189 Sec. 2 Keelung Rd. Xinyi Dist. Taipei11054 Taiwan Department of Physics Faculty of Mathematics and Natural Science Lambung Mangkurat University Banjarmasin70124 Indonesia Department of Chemical Engineering King Mongkut's University of Technology Thonburi 126 Pracha-u-thit Toong-kru Bangkok10140 Thailand Department of Chemical Engineering Ming Chi University of Technology New Taipei City24301 Taiwan Cell Physiology and Molecular Image Research Center Wan Fang Hospital Taipei Medical University Taipei11696 Taiwan International PhD Program in Biomedical Engineering College of Biomedical Engineering Taipei Medical University Taipei11031 Taiwan Stanford Byers Center for Biodesign Stanford University CA94305-5428 United States Graduate Institute of Biomedical Optomechatronics College of Biomedical Engineering Taipei Medical University Taipei11031 Taiwan

Nickel and manganese compounds are widely applied as efficient battery-type active materials for energy storage devices, due to high theoretical capacities and abundant redox states for generating redox reactions to store charges. Morphology plays significant roles on energy storage ability. Structure directing agent (SDA) is widely reported to have ability for modulating configurations of active materials and to achieve excellent surface properties. In this work, it is the first time to use NH4BF4 and NH4HF2 as structure directing agents for synthesizing nickel manganese compounds derived from ZIF67 as active materials of energy storage devices. Bimetallic compounds are composed of nickel hydroxide and manganese oxide, which presents the favorable two-dimensional flower-like structure with high surface area and abundant redox states. The largest specific capacitance (CF) of 1358.2 F/g corresponding to the capacity of 226.4 mAh/g are achieved for the bimetallic compound synthesized using the Ni to Mn precursor ratio of 1 to 1 (NiMn11). The energy storage device assembled using NiMn11 and reduced graphene oxide on Ni foams presents a maximum energy density of 11.45 Wh/kg at the power density of 0.35 kW/kg, and excellent long-term stability with the CF retention of 85.6% and Coulombic efficiency of 87.5% after 10,000 cycles. © 2023

关键词： Fluorine compounds

Train tracks and measured laminations on infinite surfaces

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arXiv 2019年

作者： Šarić, Dragomir Department of Mathematics Queens College of CUNY 65-30 Kissena Blvd. FlushingNY11367 United States Mathematics PhD. Program CUNY Graduate Center 365 Fifth Avenue New YorkNY10016-4309 United States

Let X be an infinite Riemann surface equipped with its conformal hyperbolic metric such that the action of the fundamental group π1(X) on the universal covering X is of the first kind. We first prove that any geodesic lamination on X is nowhere dense. Given a fixed geodesic pants decomposition of X we define a family of train tracks on X such that any geodesic lamination on X is weakly carried by at least one train track. The set of measured laminations on X carried by a train track is in a one to one correspondence with the set of edge weight systems on the train track. Furthermore, the above correspondence is a homeomorphism when we equipped the measured laminations (weakly carried by a train track) with the weak* topology and the edge weight systems with the topology of pointwise (weak) convergence. The space MLb(X) of bounded measured laminations appears prominently when studying the Teichmüller space T(X) of X. If X has a bounded pants decomposition, a measured lamination on X weakly carried by a train track is bounded if and only if the corresponding edge weight system has a finite supremum norm. The space MLb(X) is equipped with the uniform weak* topology. The correspondence between bounded measured laminations weakly carried by a train track and their edge weight systems is a homeomorphism for the uniform weak* topology on MLb(X) and the topology induced by supremum norm on the edge weight system. Copyright © 2019, The Authors. All rights reserved.

关键词： Geodesy

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

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arXiv 2023年

作者： Eastman, Peter Galvelis, Raimondas Peláez, Raúl P. Abreu, Charlles R.A. Farr, Stephen E. Gallicchio, Emilio Gorenko, Anton Henry, Michael M. Hu, Frank Huang, Jing Krämer, Andreas Michel, Julien Mitchell, Joshua A. Pande, Vijay S. Rodrigues, João P.G.L.M. Rodriguez-Guerra, Jaime Simmonett, Andrew C. Singh, Sukrit Swails, Jason Turner, Philip Wang, Yuanqing Zhang, Ivy Chodera, John D. De Fabritiis, Gianni Markland, Thomas E. Department of Chemistry Stanford University StanfordCA94305 United States Acellera Labs C Dr Trueta 183 Barcelona08005 Spain C Dr. Aiguader 88 Barcelona08003 Spain Chemical Engineering Department School of Chemistry Federal University of Rio de Janeiro Rio de Janeiro68542 Brazil Redesign Science Inc. 180 Varick St. New YorkNY10014 United States EaStCHEM School of Chemistry University of Edinburgh EH9 3FJ United Kingdom Department of Chemistry and Biochemistry Brooklyn College The City University of New York NY United States Ph.D. Program in Chemistry Ph.D. Program in Biochemistry The Graduate Center of the City University of New York New YorkNY United States Stream HPC Koningin Wilhelminaplein 1 - 40601 Amsterdam1062 HG Netherlands Computational and Systems Biology Program Sloan Kettering Institute Memorial Sloan Kettering Cancer Center New YorkNY10065 United States Key Laboratory of Structural Biology of Zhejiang Province School of Life Sciences Westlake University 18 Shilongshan Road Zhejiang Hangzhou310024 China Department of Mathematics and Computer Science Freie Universität Berlin Arnimallee 12 Berlin14195 Germany The Open Force Field Initiative Open Molecular Software Foundation DavisCA95616 United States Andreessen Horowitz 2865 Sand Hill Rd Menlo ParkCA94025 United States Department of Structural Biology Stanford University StanfordCA94305 United States Charité Universitätsmedizin Berlin In silico Toxicology and Structural Bioinformatics Virchowweg 6 Berlin10117 Germany Laboratory of Computational Biology National Heart Lung and Blood Institute National Institutes of Health BethesdaMD20892 United States Entos Inc. 9310 Athena Circle La Jolla CA92037 United States College of Engineering Virginia Polytechnic Institute State University BlacksburgVA24061 United States Simons Center for Computational Physical Chemistry Center for Data Science New York University 24 Waverly Place New YorkNY10004 United States T

Machine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use of machine learning potentials. Arbitrary PyTorch models can be added to a simulation and used to compute forces and energy. A higher-level interface allows users to easily model their molecules of interest with general purpose, pretrained potential functions. A collection of optimized CUDA kernels and custom PyTorch operations greatly improves the speed of simulations. We demonstrate these features on simulations of cyclin-dependent kinase 8 (CDK8) and the green fluorescent protein (GFP) chromophore in water. Taken together, these features make it practical to use machine learning to improve the accuracy of simulations at only a modest increase in cost. Copyright © 2023, The Authors. All rights reserved.

关键词： Machine learning

Mangrove conservation and its implication on community life of Bedono Village, Demak, Central Java

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AIP Conference Proceedings 2020年第1期2231卷

作者： Andin Irsadi Sutrisno Anggoro Tri Retnaningsih Soeprobowati PhD Program of Environmental Studies School of Postgraduate Studies Diponegoro University Semarang Indonesia Department of Biology Faculty of Mathematics and Natural Sciences Semarang State University Semarang Indonesia Faculty of Fisheries and Marine Sciences Diponegoro University Semarang Indonesia Department of Biology Faculty of Sciences and Mathematics Diponegoro University Semarang Indonesia School of Postgraduate Studies Diponegoro University Semarang Indonesia

Abrasion that has occurred since 20 years ago in Bedono Village, Demak, Central Java is due to land conversion from mangrove ecosystem to shrimp farming. Mangrove ecosystem has an essential role in the coastal area. This study aimed to analyze mangrove conservation conducted by the community and its significance on the community life of Bedono Village, Demak, Central Java. Data involved some activities, planting area, and the number of mangrove species planted revealed from secondary data, society response by in-depth interviews and supporting data by observation. Based on the quantitative-descriptive analysis, it is known that the mangrove planting area during 2004-2015 reached 382.4 Ha with 922,570 mangrove trees planted. This number proves the existence of efforts done by society on mangrove rehabilitation and conservation. It still needs more than ten years to achieve the program by empowering and the active role of the community. Furthermore, mangrove conservation provides both direct and indirect favor for society.

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Extinction along Sightlines Sampled by the APO Catalog of DIBs

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Research Notes of the AAS 2024年第3期8卷 90-90页

作者： Helena Xing Ailish Sullivan Halis Seuret Cercis Morera-Boado Tina A. Harriott Daniel Majaess Lou Massa Chérif F. Matta Department of Chemistry and Physics Mount Saint Vincent University Halifax Nova Scotia B3M2J6 Canada Tina.Harriott@msvu.ca Daniel.Majaess@msvu.ca Cherif.Matta@msvu.ca Department of Chemistry Autonomous University of Morelos States Cuernavaca Mexico Department of Mathematics and Statistics Mount Saint Vincent University Halifax Nova Scotia B3M2J6 Canada Hunter College & the PhD Program of the Graduate Center City University of New York NY USA Department of Chemistry Saint Mary’s University Halifax Nova Scotia B3H3C3 Canada Département de Chimie Université Laval Québec G1V0A6 Canada Department of Chemistry Dalhousie University Halifax Nova Scotia B3H4J3 Canada

Identification of molecular carriers for diffuse interstellar bands (DIBs) may stem in part from the determination of interrelated lines using the Apache Point Observatory Catalog of DIBs. However, Pearson correlations may be impacted by the number of interstellar clouds along the sightlines. The trend of extinction with distance was constrained using Bayestar19 and Gaia DR3, and clouds were identified via step-functions and extended increasing linear progressions may be indicative of traversal through dense spiral arms. Thirteen sightlines are likely observed through more than one cloud. The hypergiants HD168625 and VI Cyg 12 are contaminated by local nebulosity and circumstellar disks. New findings presented here support the reddenings cited within the Apache Point Observatory catalog of DIBs.

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Corrigendum to “Metal ratio and bimetal nanoarchitectonics of ammonia-based fluoride complex induced nickel hydroxide and manganese oxide composites as active materials of an energy storage device” [J. Energy Storage 80 (2024) 110316]

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Journal of Energy Storage 2025年 108卷

作者： Chuan-Chih Hsu You Zher Yu Chung-Hsien Wu Pin-Yan Lee Hung-Ming Chen Sadang Husain Chutima Kongvarhodom Yu-Cheng Hsiao Lu-Yin Lin Division of Cardiovascular Surgery Department of Surgery School of Medicine College of Medicine Taipei Medical University Taiwan Division of Cardiovascular Surgery Department of Surgery Taipei Medical University Hospital Taiwan Department of Chemical Engineering and Biotechnology National Taipei University of Technology Taipei Taiwan Gingen Technology Co. LTD. Rm. 7 10F. No.189 Sec. 2 Keelung Rd. Xinyi Dist. Taipei 11054 Taiwan Department of Physics Faculty of Mathematics and Natural Science Lambung Mangkurat University Banjarmasin 70124 Indonesia Department of Chemical Engineering King Mongkut's University of Technology Thonburi 126 Pracha-u-thit Toong-kru Bangkok 10140 Thailand Cell Physiology and Molecular Image Research Center Wan Fang Hospital Taipei Medical University Taipei 11696 Taiwan International PhD Program in Biomedical Engineering College of Biomedical Engineering Taipei Medical University Taipei 11031 Taiwan Stanford Byers Center for Biodesign Stanford University CA 94305-5428 USA Graduate Institute of Biomedical Optomechatronics College of Biomedical Engineering Taipei Medical University Taipei 11031 Taiwan