Minicourse on Fundamentals of Biological Physics

 

November 10 – 14, 2025

ICTP-SAIFR, São Paulo, Brazil

ICTP-SAIFR/IFT-UNESP, Computer Lab

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Biological systems operate across multiple scales — from molecular signaling inside cells to population-level dynamics in ecosystems. Despite their complexity, many of these processes can be described and understood using concepts and tools from physics. In recent years, the interface between physics and biology has emerged as a vibrant research frontier, combining ideas from statistical mechanics, soft matter, information theory, and dynamical systems to tackle problems in cell biology, ecology, and collective behavior.

This minicourse will introduce key theoretical and computational approaches that have proven successful in modeling and analyzing biological systems. Topics will include diffusion and stochastic processes, phase separation in biological media, cellular signaling, active matter, and ecological interactions. The lectures will be complemented by hands-on sessions where students will work through problems and simulations under the guidance of the lecturers.

The minicourse is aimed at advanced undergraduate and early graduate students in physics or in biology with a strong quantitative background, but other interested students are also welcome to apply. No prior expertise in biological modeling is required. Participants are welcome to submit an abstract for poster presentation.

This is an initiative promoted by the Physics of Life South American Network, PoLSAN. More details on PoLSAN can be found here: www.ictp-saifr.org/polsan

Organizers:

  • Silvina Ponce Dawson (UBA)
  • Pablo de Castro (ICTP-SAIFR)
  • Rafael Menezes (ICTP-SAIFR)

There is no registration fee and limited funds are available for local expenses.

 

Announcement:

Click HERE for online application
Application deadline: October 1, 2025

Lecturers & courses

Lecturers & courses:

  • Silvina Ponce Dawson (UBA): Cell signaling
  • Pablo de Castro (ICTP-SAIFR): Diffusion, Phase Separation & Active Matter
  • Rafael Menezes (ICTP-SAIFR): Theoretical Ecology

Each of the three courses will consist of three 1.5-hour lectures. In addition, there will be four 1.5-hour hands-on sessions devoted to exercises, numerical experiments, and analytical developments; see program. For the hands-on sessions, students will be divided into groups. Each group will select a hands-on track associated with one of the courses. The formation of groups and the selection of tracks will occur on Tuesday, during the preparatory session, when more details about the tracks will be provided. Once defined, each group will follow its chosen track throughout the week. On Friday, all groups will prepare and deliver a presentation on their corresponding hands-on work. The first Friday session is reserved for presentation preparation, followed by the presentations later that day.

 

Registration

Announcement:

Click HERE for online application
Application deadline: October 1, 2025

Participants

Posters

1st Poster session: November 10

  • Alves, Ana (Universidade Federal dos Vales Jequitinhonha e Mucuri – UFVJM, Brazil): Statistical analysis of cell clusters forming vascular networks

This work describes the experimental observation of vasculogenesis in chick embryos by means of network analysis. The formation of the vascular network was observed in the area opaca of embryos from 40 to 55 h of development. In the area opaca endothelial cell clusters self-organize as a primitive and approximately regular network of capillaries. The process was observed by bright-field microscopy in control embryos and in embryos treated with Bevacizumab (Avastin®), an antibody that inhibits the signalling of the vascular endothelial growth factor (VEGF). The sequence of images of the vascular growth were thresholded, and used to quantify the forming network in control and Avastin-treated embryos. This characterization is made by measuring vessels density, number of cell clusters and the largest cluster density. From the original images, the topology of the vascular network was extracted and characterized by means of the usual network metrics such as: the degree distribution, average clustering coefficient, average short path length and assortativity, among others. This analysis allows to monitor how the largest connected cluster of the vascular network evolves in time and provides with quantitative evidence of the disruptive effects that Avastin has on the tree structure of vascular networks.

  • C. Dias, Natale (Universidade Federal do Paraná, Brazil): Modelling cooperation in a sexually selected context: How female preference and relative fitness may affect the emergence of cooperation in Swallow-tailed Manakins

The evolution of cooperation in biological systems is a widely discussed subject among evolutionary biologists, but some gaps still remain, particularly in dynamics shaped by sexual selection pressures. A particular case is cooperative display coalitions, such as those exhibited by the Swallow-Tailed Manakin (Chiroxiphia caudata, Passeriformes: Pipridae), where multiple males cooperate in a courtship display that benefits only a single individual. In this project, we have developed a mathematical model in which males may or may not cooperate and females select mates for reproduction, mimicking this biological system. Our model incorporates two elements of selection: the female preference and male mortality. Both can be neutral or favor either cooperators or non-cooperators. From this framework, we have evaluated local stability for discrete time mean-field equations. Our results indicate that a comparatively lower mortality rate for cooperators (i.e., a higher relative fitness) can render cooperation an evolutionarily stable strategy. However, female preference can shift the system’s stability towards a coexistence or even a no cooperation scenario. These findings suggest that, even when there are direct benefits to cooperation, female choice remains a critical factor in the emergence and stability of cooperative behaviors in these types of systems.

  • Caamaño, Federico (UBA, Argentina): Dark energy, physical and evolutionary frustration in ankyrin repeat proteins

Evolution shapes protein sequences by preserving mutations that maintain function, thereby creating evolutionary constraints. These constraints manifest as position-specific amino acid frequencies and correlations between contacting residues. Direct-Coupling Analysis (DCA) uses multiple sequence alignments to derive an evolutionary force field (comprising local fields and pairwise couplings) that assigns an effective energy to sequences. According to energy landscape theory, proteins must minimize energetic frustration to fold efficiently. Native frustration correlates with function and can be measured experimentally or via force fields such as AWSEM. Similarly, evolutionary frustration can be computed using DCA derived energies. We introduce “Dark Energy” as the difference between the mutational perturbations in the folding and evolutionary energy landscapes. This metric helps localize and quantify evolutionary constraints. We analyzed 300 ankyrin repeat proteins, computing physical frustration, evolutionary frustration, and Dark Energy to map evolutionary constraints in this family, comparing the established local frustration method with the novel Dark Energy approach.

  • Carrasco Díaz, Catalina (Universidad de Chile, Chile): Mechanical Drivers of Symmetry-breaking in the Zebrafish Embryo

Asymmetry is a fundamental feature of the brain, thought to enhance the efficiency of information processing. In zebrafish, symmetry breaking is observed during the development of the pineal complex, a structure involved in orientation as well as circadian and annual cycles. The pineal complex consists of the pineal organ and the left-sided parapineal organ. During embryogenesis, both mechanical forces and chemical signaling are crucial, with regulation by the Nodal signaling pathway driving symmetry breaking and the migration of cells to the left. While Nodal is known to act as an asymmetry inducer and laterality modulator in the nervous system, the mechanisms underlying the asymmetrization process remain poorly understood. To address this, we developed a mass–spring tissue model combined with experimental data to investigate the interplay of intrinsic and extrinsic cellular mechanisms during symmetry breaking. Our simulations showed that asymmetrical apical contraction of cells (intrinsic mechanisms) alone was insufficient to reproduce the observed parapineal asymmetry. A second mechanism, implemented as a shear force, was required—potentially reflecting active processes such as cell migration.

  • Da Cruz, Aline Shimada (University of São Paulo, Brazil): WHO ARE THE BRAZILIAN SYMBIODINIACEAE? A REVIEW ON DIVERSITY AND DISTRIBUTION OF SYMBIODINIACEANS IN THE SOUTHWESTERN ATLANTIC OCEAN

Symbiodiniaceae are a diverse group of dinoflagellates connected to the emergence and history of reef-building corals. Comprising eleven described genera, the high genetic diversity of Symbiodiniaceae is reflected in great ecological, physiological and functional variation, which influences the thermal and bleaching tolerance of their coral hosts. Given the critical role that coral-Symbiodiniaceae association plays in holobiont adaptation and acclimatization, several studies have focused on describing the diversity and distribution of symbiodiniaceans worldwide. Currently, Symbiodiniaceae diversity assessments rely on the sequencing of the ITS2 gene marker, resulting in phylogenetic diversity based on ITS2 phylotypes. However, only a few studies have investigated Symbiodiniaceae diversity in the understudied Southwestern Atlantic Ocean (SAO). Here we carried out a systematic review to compile the full extent of Symbiodiniaceae diversity and distribution in the SAO to address knowledge gaps and guide future research directions. Peer-reviewed literature was surveyed via ISI Web of Science and Google Scholar using the search terms (Symbiodiniaceae OR Symbiodinium) AND (South Atlantic Ocean OR Brazil). To date, Brazilian corals have been reported in association with a total of 82 ITS2 phylotypes belonging to Breviolum (36), Cladocopium (34), Fugacium (1), Gerakladium (2), and Symbiodinium (9) genera. Breviolum exhibited the highest ITS2 phylotype diversity, while Cladocopium showed the widest geographic distribution, spreading across all Brazilian coastline sectors, including oceanic islands. Although Brazilian corals are capable of associating with multiple ITS2 phylotypes, Symbiodiniaceae symbionts exhibited high host specificity. A total of 54 putative host-specific symbionts were identified in Millepora alcicornis, Madracis decactis, Favia gravida, and Mussismilia harttii. However, Symbiodiniaceae communities have been characterized for only 8 of the 21 photosymbiotic scleractinian and milleporid species in Brazil. Bray-Curtis clustered dendrogram indicated that Symbiodiniaceae compositions of examined coral species were influenced by similarities among databases and methods. This review highlights the urgent need to expand Symbiodiniaceae diversity studies in the SAO, particularly for endemic coral species whose Symbiodiniaceae assemblages remain uncharacterized, as well as for coral reef areas with limited research coverage, such as the Northern sector.

  • Da Silva, Robison José Santos (Universidade Federal do Paraná, Brazil): RECURRENCE PLOT IN NEURAL NETWORKS TO ESTIMATE THE HONEY PERCENTAGE IN A SAMPLE

This work aims to estimate the percentage of honey in samples composed of honey mixed with syrup. Electrical impedance measurements were obtained using the capacitive cell of a transistor, where the mixture acted as the electrolytic layer. These data were used to construct recurrence plots (RP) for different mixture proportions. The RP was generated by plotting the data against itself and marking points whenever two states are sufficiently close, according to a predefined threshold. Recurrence plots are powerful tools for the analysis of nonlinear systems, designed to reveal recurrence patterns and dynamic structures in data. After constructing the RP images, a Convolutional Neural Network (CNN) model was employed to classify the samples based on the mixture content. CNNs are well-suited for image-based tasks as they capture spatial relationships between neighboring pixels, improving pattern recognition. The results indicated that the approach based on RP combined with CNN provided promising performance for classification tasks. Additionally, for comparative purposes, a Multi-Layer Perceptron (MLP) model was applied directly to the numerical data, showing lower performance in classification but satisfactory behavior in regression tasks, estimating intermediate mixture proportions. Future work will focus on enhancing the methodology by incorporating quantitative features extracted from the recurrence plots, such as determinism, laminarity, entropy, and recurrence rate, aiming to develop a robust and reliable model for mixture classification.

  • Dos Santos, Giovanna Jardim (Universidade Federal de São Paulo, Brazil): Screening of cell-penetrating peptides with cationic helical conformations of viral origin

Cell-penetrating peptides (CPPs) are short amino acid sequences capable of crossing cellular membranes and have been widely explored as molecular delivery tools. Among the different structural motifs, cationic α-helices of viral origin stand out due to their strong interaction with negatively charged lipid bilayers, enabling efficient cellular uptake. In this work, we performed an in silico screening of viral-derived peptides with potential CPP properties, focusing on sequences with predicted helical conformations and high cationic charge. Computational tools were applied to evaluate physicochemical parameters, secondary structure propensity, and membrane interaction features. Candidate peptides were selected based on thresholds commonly associated with CPP activity, such as net positive charge, and helical prediction. The resulting panel of viral helical CPPs highlights promising sequences for future experimental validation as drug delivery vectors. These findings may contribute to the rational design of novel CPP-based systems with potential applications in biotechnology and pharmaceutical development.

  • Fidelis, Antonio Joao (IFC campus Rio do SUL / UDESC, Brazil): Power-law behavior around bifurcation points of 1D maps: A supertracks approach

The convergence toward asymptotic states at bifurcation points (BPs) r = rb of 1D mappings of a free parameter r presents scaling laws whose characteristic exponents in principle should depend on the maps non-linear features. Aiming to better understand such comportment, we investigated the logistic-like and sine-like family of maps by studying transcritical, pitchfork, period-doubling, and tangent BPs. For this, we employed the supertracks framework, where continuous functions of r are generated, having the 1D map critical point as the initial condition. Analyzing these functions we obtained, from numerical and analytical procedures, four exponents to describe the asymptotic behavior when r = rb as well as another exponent typifying the case of r > rb. Moreover, we confirmed the universality classes of transcritical and pitchfork BPs proposed in the literature and unveiled novel universality results for period-doubling and tangent BPs. Our findings highlighted the usefulness of the supertracks method, for instance, helping to uncover universality in dynamical systems and allowing to establish parallels with critical phenomena.

  • Gándara, Maribel (Instituto de Fisiología, Biología Molecular y Neurociencias (IFIByNE (UBA-CONICET)), Argentina): Emerging thresholds in microRNA mediated gene expression

MicroRNAs (miRNAs) are small non-coding RNA molecules that negatively regulate gene expression post-transcriptionally, primarily through translational repression or mRNA. Their interactions with target mRNAs give rise to diverse regulatory motifs that can generate distinct cellular response patterns. Notably, such interactions have been shown to produce threshold-linear responses, which may filter out weak stimuli and thereby enhance the robustness of gene expression. In this study, we used mathematical modeling to investigate how different regulatory scenarios modulate thresholds and ultrasensitivity. First, we analyzed a simple model consisting of a single miRNA regulating a single mRNA target, exploring curve shapes under biologically relevant parameter values. We then examined how miRNA recycling (catalyticity), initial miRNA abundance, and temporal dynamics affect response behavior across theoretical models corresponding to different biological contexts. Finally, we tested some of our predictions using experimental techniques. We used a cell culture model and dual reporter plasmids to measure the ultrasensitive response in gene expression. The output was measured using flow cytometry. In doing so, we hope to gain insights into how the complex regulatory behavior of miRNAs can shape the emergent properties of biological responses using experimental information.

  • Henkes, Vitória Tesser (IFUSP, Brazil): Collective Heat Engines via Different Interactions

Interacting models, such as the Ising one, have been widely studied in both equilibrium and, more recently, non-equilibrium statistical mechanics, due to its rich critical behavior. Although the latter case has gained increasing attention in recent years, much remains to be explored regarding its thermodynamic properties. A theory that addresses the thermodynamics of out-of-equilibrium systems is stochastic thermodynamics, which focuses on mesoscopic systems in contact with one or more equilibrium heat reservoirs. Similar to classical thermodynamics, one of the central problems in stochastic theory is designing efficient heat engines that optimize power and minimize dissipation, as well as analyzing phase transitions. In this work, we propose a model consisting of N units that interact with each other through the Potts and through the Blume-Capel hamiltonian. They are in contact with two reservoirs, a hot and a cold one, that modulate the energy of interaction. Using numerical simulations and a mean-field approach, we investigate the phase transitions and the heat engine regime of the model.

 

2nd Poster session: November 12

  • Jaramillo Acero, Mariana (Universidad de Antioquia, Colombia): Unveiling Polarization in Morpho Butterflies

The physics of color extends beyond pigmentation to include structural mechanisms, where microscopic architectures interact with light to produce vivid and dynamic optical effects. Morpho butterflies are emblematic of this phenomenon: their wing scales generate intense iridescence through multilayer interference and diffraction. Beyond structural color, these nanostructures also alter the polarization state of reflected light, revealing complex optical behavior with potential ecological significance. Polarization sensitivity in predators and conspecifics suggests that these optical signals may play a role in communication, camouflage, and survival strategies. Studying the interplay between structural color and polarization thus provides valuable insights into both fundamental physics and ecological interactions

  • Just, Breno Bezerra (Universidade Federal da Paraíba, Brazil): Simulating Bacterial Chemotaxis Through a Cognitive Lens

We present a simulation of bacterial chemotaxis that incorporates a suite of cognitive components, including perception, memory, valence, and decision-making. This model captures the core mechanisms driving chemotactic behavior and is used to analyze bacterial responses in diverse environments, including those with multiple chemical stimuli.

  • Marcusse, Arthur Fernandes Stradiotto (Instituto de Biociências (IB)/Universidade de São Paulo (USP), Brazil): Data analysis of spatio-temporal behavior in single cells: methods for pollen tubes

During sexual reproduction in angiosperms, the pollen tube is the cell that carries male gametes to their female counterparts. This transport occurs through apical growth of the pollen tube, coordinated spatially and temporally by various cellular processes, restricting elongation to the tip. However, this dynamic occurs nonlinearly, with phases of faster and slower growth, with oscillations in several variables associated with membrane and cell wall deposition, polarity maintenance, and other physiological processes, such as ion channel activity. In this study, we used a database of in vitro pollen tube growth time series recorded with a camera attached to a microscope and the manipulation of electrodes in micropipettes, allowing us to extract the growth rate and variables associated with the cell’s ionic dynamics. To achive this, computational methods (detrending and denoising) combined with mathematical methods (wavelet transforms) were applied to evaluate the rhythmicity of the variables under study separately and jointly. This effort is important in order to deepen the current understanding on cell growth, polarity and associated ionic behavior across time and space, which is limited, among other things, by the difficulty to analyse the large datasets provided by experiments using imaging of living cells.

  • Martins De Bellis Silva, Clara (University of Central Florida, United States): Year II: Comparative Analysis of Caffeine and Dietary Polyphenols in Mitigating the Cognitive Effects of Sleep Deprivation in Drosophila melanogaster

Sleep deprivation has an extensive negative impact on cognitive function which leads to both a decrease in productive and overall health. This research investigated the effect of caffeine and dietary deprivation in minimizing cognitive functions associated with sleep deprivation in Drosophila melanogaster. Eight experimental groups were examined which combinations between control, sleep-deprived, caffeine-treated, polyphenol-treated to determine the effects. The Drosophilia melanogaster experienced sleep deprivation via an orbital shaking platform and several olfactory tests were utilized to evaluate their cognitive performance based off of response times and memory retention. The results demonstrated that the caffeine or polyphenol receiving Drosophilia melanogaster had increased cognitive performance when compared to the control groups. Additional quantitative analysis displayed decreased response times in the treated groups which suggests that dietary polyphenols may serve to address cognitive impairments from sleep deprivation. The potential applications are many as it could be applied to shift workers, students, military personnel, healthcare workers, and more to improve their cognitive performance and enhance their quality of life as well as their productivity. Future research should aim to denude the molecular mechanisms and evaluate the long-term efficacy of polyphenol supplementations.

  • Mossi, Luiza Treichel (UFRGS, Brazil): Tracking and Analysis of Confined Ciliated Microswimmers

This work details the development of a computational methodology for the analysis of Paramecium motility, with the objective of using them as bioindicators for water toxicity. From microscopy videos, an AI-based tracking system is employed to extract the individual trajectories of the organisms. Subsequently, various statistical metrics are applied to characterize and quantify their swimming patterns under different experimental conditions, such as in control and contaminated media. The project also explores the creation of computational simulations to model the observed behavior, aiming to deepen the understanding of the dynamics of these microorganisms.

  • Orozco, Yessica (UNIVERSIDAD NACIONAL AUTONOMA DE MEXICO, Mexico): Coupled oscillator model to mimic and stop an epileptic seizure.

La muerte del oscilador es fenómeno en el que dos o más osciladores se acoplan y convergen hacia un estado de equilibrio, deteniendo así sus oscilaciones. Este fenómeno matemático puede ser aplicado en modelos neuronales para detener oscilaciones indeseadas, como las que se presentan en un ataque epiléptico.

  • Pasa, Marcos (Instituto de Física – UFRGS, Brazil): Stokes Flow With Active Rings

This study presents the development of a computational model for simulating multiple cells represented by rings composed of various active particles, within a Stokes flow geometry. The research focuses on out-of-equilibrium systems that exhibit remarkable collective behaviors due to the intrinsic activity of the particles. The proposed model extends previous work that addressed the dynamics of a single active ring, enabling a quantitative analysis of the tissue formed by multiple rings. Critical issues related to the numerical stability of the model are addressed, enhancing its robustness and allowing for simulations involving tens of thousands of particles. Statistical tools are employed to analyze the generated data, characterizing the patterns of the resulting tissue. Additionally, as a byproduct of this research, an open-source library has been developed to facilitate the construction of generic computational models.

  • Schwade, Marcelo Henrique (Institute of Biosciences – University of São Paulo, Brazil): Effects of environmental heterogeneity on macroevolutionary processes

Macroevolutionary processes arise from the interaction between ecological and microevolutionary processes acting over communities and metacommunities through deep time. Conversely, the macroscale processes also affect the microscale, constraining the ecological interactions and the evolution in the communities. Despite the substantial understanding of the processes in both micro and macro scales, the knowledge about how their interplay in space and time gives rise to macroevolutionary patterns is still limited. The environmental heterogeneity in both space and time is a factor that can affect the eco-evolutionary dynamics of the species. It promotes species coexistence, it may generate population isolation, and it may also influence species phenotypic evolution. However, the effects of environmental heterogeneity over macroevolutionary patterns are still little understood. In this work, I investigated how the spatial heterogeneity associated with a continuous environmental condition influences the formation of macroevolutionary patterns. For this, I implemented an eco-evolutionary model of species competition using the gen3sis R package. With this model, I simulated the evolution of hypothetical lineages over landscapes with several degrees of spatial heterogeneity, which was characterized by spatial autocorrelation and variation of the environmental condition. The results showed a positive and non-linear effect of heterogeneity over the species richness originated by diversification. The absolute mean rates of speciation and extinction increased with the heterogeneity, as well as the per lineage speciation rate. The per lineage extinction rate, however, decreased with the heterogeneity. Moreover, the magnitudes of extinction rates were much lower than the magnitudes of speciation rates, implying that speciation was the determinant process for net diversification. The temporal analysis of diversification unveiled a pattern that is consistent with processes of diversity-dependent diversification observed in molecular phylogenies. This analysis also showed that the heterogeneity of the landscape drives the start time of diversification, as well as the temporal patterns of speciation and extinction rates. Thus, I was able to conclude that spatial heterogeneity of the landscapes is a determinant factor for the macroevolutionary processes that drive the lineages diversification, triggering speciations and setting limits to diversification.

  • Silva De Souza, Anacleto (University of Sao Paulo, Brazil): Machine learning and molecular dynamics reveal a trade-offs between pharmacodynamic and pharmacokinetic properties in SARS-CoV-2 Mpro inhibitor design

Herein , we integrated machine learning (ML) and molecular dynamics (MD) simulations to investigate the trade-offs between pharmacodynamic (PD) and PK properties in Mpro inhibitor design. We developed support vector machine (SVM) (training accuracy = 0.84, ROC AUC = 0.91; test accuracy = 0.79, ROC AUC = 0.86) and logistic regression (LR) (training accuracy = 0.78, ROC AUC = 0.85; test accuracy = 0.76, ROC AUC = 0.83) models to classify Mpro inhibitors based on experimental IC50 data. Notably, PK descriptors often exhibited opposing trends to binding affinity: hydrophilic features enhanced binding affinity but compromised PK properties, whereas hydrogen bonding, hydrophobic and π–π interactions in subsites S2 and S3/S4 are fundamental for binding affinity. Our findings highlight the need for a balanced approach in Mpro inhibitor design, strategically targeting these subsites may balance PD and PK properties. This study provides a computational framework for rational Mpro inhibitor discovery, combining ML and MD to investigate the complex interplay between enzyme inhibition and drug–likeness. These insights may guide in hit-to-lead optimization of the novel next-generation Mpro inhibitors of the SARS- CoV-2 with preclinical and clinical potential.

  • Veiga De Araújo, Mateus (Institute of Biophysics Carlos Chagas Filho (IBCCF), Brazil): Evaluating the influence of hydrophobicity and electrostatic forces at the interaction interface of apolipoprotein E and the beta-amyloid peptide

The apolipoprotein ε4 (ApoE4) allele is a major risk factor for sporadic Alzheimer’s disease (AD) and was shown to promote amyloid-β (Aβ) accumulation and mediate pathophysiological processes in AD. Although the molecular interaction between Aβ and ApoE has been acknowledged, the precise nature of this interaction remains unclear. This study aims to explore the biophysical and biochemical nature of the interaction between Aβ and the ε3 and ε4 isoforms of ApoE. We initially reverted 5 point mutations to generate the original ApoE3 structure from its full-length structure (PDB: 2L7B) using the Swiss-Model software. We then inserted the C112R mutation to generate ApoE4. We further used a previously published open-state structure of ApoE4. Three distinct Aβ42 structures (PDB: 1IYT, 6SZF, 1Z0Q) were used. Docking preparations were performed using ChimeraX with PDB2PQR and APBS used to generate electrostatic surfaces. ClusPro and Haddock software facilitated rigid and flexible molecular docking, respectively. This study performed nine docking simulations in total, selecting six suitable complexes for 55 μs coarse-grained molecular dynamics in triplicate using GROMACS. After evaluating stability, the coarse-grained structures were converted to all-atoms for 1.5 μs molecular dynamics to investigate the hydrophobicity and electrostatic contributions for the protein-protein interaction. The Aβ42 structure that emulates a membrane-associated environment (1IYT) provided the best docking poses, followed by the pre-transition to β-sheet structure (1Z0Q). The “intermediate structure” (6SZF), a stage between the two other structures, resulted in unspecific docking. Coarse-grained molecular dynamics from the promising structures demonstrated two main interfaces of ApoE-Aβ42 interaction, with differences in stability between ApoE3 and ApoE4. All-atoms molecular dynamics are being carried out to elucidate the different behavior and stability at pH 7.4. We predict two key interfaces of interaction between Aβ42 and ApoE isoforms. This interaction is influenced by the presence of phospholipids, which appear to compete with Aβ42 for interactions with ApoE. Further results are expected to elucidate molecular details of this interaction and hold the potential to consolidate our understanding of AD pathophysiology.

 

Program

 The schedule might be changed.

Additional Information

Attention! Some participants in ICTP-SAIFR activities have received email from fake travel agencies asking for credit card information. All communication with participants will be made by ICTP-SAIFR staff using an e-mail “@ictp-saifr.org”. We will not send any mailings about accommodation that require a credit card number or any sort of deposit. Also, if you are staying at Hotel Intercity the Universe Paulista, please confirm with the Uber/Taxi driver that the hotel is located at Rua Pamplona 83 in Bela Vista (and not in Jardim Etelvina).

BOARDING PASS: All participants, whose travel has been provided or will be reimbursed by ICTP-SAIFR, should bring the boarding pass  upon registration. The return boarding pass (PDF, if online check-in, scan or picture, if physical) should be sent to secretary@ictp-saifr.org by e-mail.

Visa information: Nationals from several countries in Latin America and Europe are exempt from tourist visa. Nationals from Australia, Canada and USA will be required to obtain a tourist e-visa for visits after April 10, 2025. Please check here which nationals need a tourist visa to enter Brazil.

Accommodation: Participants whose accommodations are provided by ICTP-SAIFR will stay at Hotel Intercity the Universe Paulista. Other hotel recommendations are available here.

Poster presentation: Participants who are presenting a poster MUST BRING A PRINTED BANNER . The banner size should be at most 1 m (width) x 1,5 m (length). We do not accept A4 or A3 paper.