329 results match your criteria: "Institute for Biocomputation and Physics of Complex Systems[Affiliation]"

Timescale and genetic linkage explain the variable impact of defense systems on horizontal gene transfer.

Genome Res

January 2025

Centro de Astrobiología (CAB), CSIC-INTA, Institute for Biocomputation and Physics of Complex Systems (BIFI), University of Zaragoza

Prokaryotes have evolved a wide repertoire of defense systems to prevent invasion by mobile genetic elements (MGE). However, because MGE are vehicles for the exchange of beneficial accessory genes, defense systems could consequently impede rapid adaptation in microbial populations. Here, we study how defense systems impact horizontal gene transfer (HGT) in the short and long terms.

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Pancreatic cystic lesions (PCLs) are a heterogeneous group of lesions with increasing incidence, usually identified incidentally on imaging studies (multidetector computed tomography (MDCT), magnetic resonance imaging (MRI), or endoscopic ultrasound (EUS)) [...

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A collection of magnetic nanoparticles with average particle sizes in the range between 9 and 78 nm were prepared using several synthetic approaches that also provided different particle morphologies (spherical, octahedral and flowers). Some of these particles were also subsequently coated with different molecules in order to generate a set of materials that allowed us to evaluate the impact that the particle size, shape and coating had on the heating capacity of the nanoparticles when exposed to near infrared (NIR) laser light. Moreover, one of the prepared materials (octahedral particles of ∼32 nm coated with dextran) was used to perform an assay to study the possible use of this material in the frame of photothermal treatments to trigger cell death.

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On social media platforms, priority users (e.g., verified profiles on X) are users whose posts are promoted by recommendation algorithms.

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LLMs and generative agent-based models for complex systems research.

Phys Life Rev

December 2024

Institute for Biocomputation and Physics of Complex Systems, University of Zaragoza, Zaragoza, 50018, Spain; Department of Theoretical Physics, University of Zaragoza, Zaragoza, 50009, Spain; Centai Institute, Turin, Italy. Electronic address:

The advent of Large Language Models (LLMs) offers to transform research across natural and social sciences, offering new paradigms for understanding complex systems. In particular, Generative Agent-Based Models (GABMs), which integrate LLMs to simulate human behavior, have attracted increasing public attention due to their potential to model complex interactions in a wide range of artificial environments. This paper briefly reviews the disruptive role LLMs are playing in fields such as network science, evolutionary game theory, social dynamics, and epidemic modeling.

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Inhibition of SARS-CoV-2 3CLpro by chemically modified tyrosinase from .

RSC Med Chem

September 2024

Instituto de Catálisis y Petroleoquímica (ICP), CSIC C/Marie Curie 2 28049 Madrid Spain

Antiviral compounds are crucial to controlling the SARS-CoV-2 pandemic. Approved drugs have been tested for their efficacy against COVID-19, and new pharmaceuticals are being developed as a complementary tool to vaccines. In this work, a cheap and fast purification method for natural tyrosinase from (AbTyr) fresh mushrooms was developed to evaluate the potential of this enzyme as a therapeutic protein the inhibition of SARS-CoV-2 3CLpro protease activity .

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infection constitutes a silent pandemic of global concern. In the last decades, the alarming increase in multidrug resistance evolved by this pathogen has led to a marked drop in the eradication rates of traditional therapies worldwide. By using a high-throughput screening strategy, in combination with in vitro DNA binding assays and antibacterial activity testing, we identified a battery of novel drug-like HsrA inhibitors with MIC values ranging from 0.

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Rational Design of Dual-Domain Binding Inhibitors for -Acetylgalactosamine Transferase 2 with Improved Selectivity over the T1 and T3 Isoforms.

JACS Au

September 2024

Department of Chemistry and Instituto de Investigación en Química de la Universidad de La Rioja, Universidad de La Rioja, Logroño 26006, Spain.

Article Synopsis
  • * Developing inhibitors poses challenges due to similarities among isoenzymes and redundancy among substrates, making specific targeting difficult.
  • * A new GalNAc-T2 inhibitor has been created that shows enhanced potency and selectivity, with a unique design that allows it to effectively bind to different parts of the enzyme, marking a significant advancement in targeting these enzymes for therapeutic purposes.
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Although aminergic GPCRs are the target for ~25% of approved drugs, developing subtype selective drugs is a major challenge due to the high sequence conservation at their orthosteric binding site. Bitopic ligands are covalently joined orthosteric and allosteric pharmacophores with the potential to boost receptor selectivity and improve current medications by reducing off-target side effects. However, the lack of structural information on their binding mode impedes rational design.

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A statistical-physics approach for codon usage optimisation.

Comput Struct Biotechnol J

December 2024

Department of Theoretical Physics, Faculty of Science, University of Zaragoza, c/ Pedro Cerbuna s/n, Zaragoza, 50009, Spain.

The concept of "codon optimisation" involves adjusting the coding sequence of a target protein to account for the inherent codon preferences of a host species and maximise protein expression in that species. However, there is still a lack of consensus on the most effective approach to achieve optimal results. Existing methods typically depend on heuristic combinations of different variables, leaving the user with the final choice of the sequence hit.

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BCG vaccination alters the epigenetic landscape of progenitor cells in human bone marrow to influence innate immune responses.

Immunity

September 2024

Committee on Immunology, University of Chicago, Chicago, IL, USA; Section of Genetic Medicine, Department of Medicine, University of Chicago, Chicago, IL, USA; Department of Human Genetics, University of Chicago, Chicago, IL, USA; Committee on Genetics, Genomics, and Systems Biology, University of Chicago, Chicago, IL, USA. Electronic address:

Although the Bacille-Calmette-Guérin (BCG) vaccine is used to prevent tuberculosis, it also offers protection against a diverse range of non-mycobacterial infections. However, the underlying protective mechanisms in humans are not yet fully understood. Here, we surveyed at single-cell resolution the gene expression and chromatin landscape of human bone marrow, aspirated before and 90 days after BCG vaccination or placebo.

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Dynamics of CRISPR-mediated virus-host interactions in the human gut microbiome.

ISME J

January 2024

Centro de Astrobiología (CAB), CSIC-INTA, Ctra. de Torrejón a Ajalvir Km 4, 28850, Torrejón de Ardoz, Madrid, Spain.

Article Synopsis
  • Arms races between mobile genetic elements and prokaryotic hosts significantly influence microbial community evolution and ecology.
  • Prokaryotic defense mechanisms, like CRISPR-Cas, can regulate gut microbiome composition by affecting interactions among bacteria, plasmids, and phages.
  • Our findings indicate that CRISPR-Cas immunity primarily reduces lytic phage abundance, while having lesser effects on lysogenic phages and plasmids, and highlights the role of phage interactions in promoting bacterial diversity in the human gut.
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From unbiased to maximal-entropy random walks on hypergraphs.

Phys Rev E

May 2024

Institute for Biocomputation and Physics of Complex Systems (BIFI), University of Zaragoza, 50018 Zaragoza, Spain.

Random walks have been intensively studied on regular and complex networks, which are used to represent pairwise interactions. Nonetheless, recent works have demonstrated that many real-world processes are better captured by higher-order relationships, which are naturally represented by hypergraphs. Here we study random walks on hypergraphs.

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ISR pathway contribution to tissue specificity of mitochondrial diseases.

Trends Endocrinol Metab

October 2024

Departamento de Bioquímica, Biología Molecular y Celular, Universidad de Zaragoza, Zaragoza 50009 and 50013, Spain; Instituto de Investigación Sanitaria (IIS) de Aragón, Zaragoza 50009, Spain; Centro de Investigaciones Biomédicas en Red de Enfermedades Raras (CIBERER), Instituto de Salud Carlos III (ISCIII), Madrid 28029, Spain. Electronic address:

Mitochondrial genetic defects caused by whole-body mutations typically affect different tissues in different ways. Elucidating the molecular determinants that cause certain cell types to be primarily affected has become a critical research target within the field. We propose a differential activation of the integrated stress response as a potential contributor to this tissue specificity.

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Clostridioides (formerly Clostridium) difficile is a leading cause of infectious diarrhea associated with antibiotic therapy. The ability of this anaerobic pathogen to acquire enough iron to proliferate under iron limitation conditions imposed by the host largely determines its pathogenicity. However, since high intracellular iron catalyzes formation of deleterious reactive hydroxyl radicals, iron uptake is tightly regulated at the transcriptional level by the ferric uptake regulator Fur.

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Isolation of Mitochondria for Mitochondrial Supercomplex Analysis from Small Tissue and Cell Culture Samples.

J Vis Exp

May 2024

Department of Biochemistry, University of Zaragoza; Institute for Biocomputation and Physics of Complex Systems, University of Zaragoza.

Over the last decades, the evidence accumulated about the existence of respiratory supercomplexes (SCs) has changed our understanding of the mitochondrial electron transport chain organization, giving rise to the proposal of the "plasticity model." This model postulates the coexistence of different proportions of SCs and complexes depending on the tissue or the cellular metabolic status. The dynamic nature of the assembly in SCs would allow cells to optimize the use of available fuels and the efficiency of electron transfer, minimizing reactive oxygen species generation and favoring the ability of cells to adapt to environmental changes.

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Synergistic epistasis among cancer drivers can rescue early tumors from the accumulation of deleterious passengers.

PLoS Comput Biol

April 2024

Centro de Astrobiología (CAB) CSIC-INTA, Torrejón de Ardoz, Madrid, Spain.

Epistasis among driver mutations is pervasive and explains relevant features of cancer, such as differential therapy response and convergence towards well-characterized molecular subtypes. Furthermore, a growing body of evidence suggests that tumor development could be hampered by the accumulation of slightly deleterious passenger mutations. In this work, we combined empirical epistasis networks, computer simulations, and mathematical models to explore how synergistic interactions among driver mutations affect cancer progression under the burden of slightly deleterious passengers.

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Comparison of the function of two novel human dopamine D2 receptor variants identifies a likely mechanism for their pathogenicity.

Biochem Pharmacol

October 2024

Research Service, Veterans Affairs Portland Health Care System, and Department of Behavioral Neuroscience, Oregon Health & Science University, Portland, OR 97239, USA. Electronic address:

Two recently discovered DRD2 mutations, c.634A > T, p.Ile212Phe and c.

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Pyridoxal 5'-Phosphate Biosynthesis by Pyridox-(am)-ine 5'-Phosphate Oxidase: Species-Specific Features.

Int J Mol Sci

March 2024

Department of Biochemistry and Molecular and Cellular Biology, Faculty of Sciences, University of Zaragoza, 50009 Zaragoza, Spain.

Enzymes reliant on pyridoxal 5'-phosphate (PLP), the metabolically active form of vitamin B, hold significant importance in both biology and medicine. They facilitate various biochemical reactions, particularly in amino acid and neurotransmitter metabolisms. Vitamin B is absorbed by organisms in its non-phosphorylated form and phosphorylated within cells via pyridoxal kinase (PLK) and pyridox-(am)-ine 5'-phosphate oxidase (PNPOx).

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Introduction: The slow descent in TB burden, the COVID-19 pandemic, along with the rise of multidrug-resistant strains of , seriously threaten TB control and the goals of the End TB strategy. To fight back, several vaccine candidates are under development, with some of them undergoing the phases 2B and 3 of the development pipeline. The impact of these vaccines on the general population needs to be addressed using disease-transmission models, and, in a country like China, which last year ranked third in number of cases worldwide, and where the population is aging at a fast pace, the impact of TB vaccination campaigns may depend heavily upon the age of targeted populations, the mechanistic descriptions of the TB vaccines and the coupling between TB dynamics and demographic evolution.

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Objective: To identify new parameters predicting fetal acidemia.

Methods: A retrospective case-control study in a cohort of deliveries from a tertiary referral hospital-based cohort deliveries in Zaragoza, Spain between 2018 and 2021 was performed. To predict fetal acidemia, the NICHD categorizations and non-NICHD parameters were analyzed in the electronic fetal monitoring (EFM).

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In this work, we analyze how reputation-based interactions influence the emergence of innovations. To do so, we make use of a dynamic model that mimics the discovery process by which, at each time step, a pair of individuals meet and merge their knowledge to eventually result in a novel technology of higher value. The way in which these pairs are brought together is found to be crucial for achieving the highest technological level.

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Article Synopsis
  • Mitochondrial alterations are linked to various cancers, including multiple myeloma (MM), and natural flavonoids like Hesperetin and Naringenin are studied for their potential to target mitochondrial dynamics by affecting the protein Drp1.
  • The study involved multiple methods such as molecular docking, cell viability tests, and transcriptomic analyses to explore how Hes and Nar influence MM cells, including effects on cell growth and apoptosis.
  • Results showed that Hes and Nar inhibit Drp1, leading to changes in mitochondrial structure, reduced cancer cell survival and growth, and altered cellular metabolism by down-regulating key transcription factors involved in lipogenesis.
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Background And Objectives: The variability in the number of donations together with a growing demand for platelet concentrates and plasma-derived medicines make us seek solutions aimed at optimizing the processing of blood. Some mathematical models to improve efficiencies in blood banking have been published. The goal of this work is to validate and evaluate an algorithm's impact in the production of blood components in the Blood and Tissues Bank of Aragon (BTBA).

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Understanding the role of neutral species by means of high-order interaction in the rock-paper-scissors dynamics.

Phys Rev E

January 2024

Department of Applied Mathematics, College of Applied Sciences, Kyung Hee University, Yongin 17104, Republic of Korea.

The existence of neutral species carries profound ecological implications that warrant further investigation. In this paper, we study the impact of neutral species on biodiversity in a spatial tritrophic system of cyclic competition, in which the neutral species are identified as the fourth species that may affect the competition process of the other three species under the rock-paper-scissors (RPS) rule. Extensive simulations showed that neutral species can promote coexistence in a high mobility regime within the system.

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