Pub Date : 2024-07-31eCollection Date: 2024-07-01DOI: 10.1098/rsos.240353
Flávia E Jacinto, Letícia Pires de Oliveira, Alzir A Batista, Katia M Oliveira, Rodrigo S Correa
Ruthenium(II) complexes (Ru1-Ru3) with the general formula [Ru(O-O)(PPh3)2(bipy)]PF6, bearing two triphenylphosphine (PPh3), bipyridine (bipy) and a series of natural and synthetic β-diketones (O,O) ligands were synthesized and characterized using various analytical techniques. The interaction between the complexes and calf thymus DNA (CT-DNA) was investigated and demonstrated a weak interaction. The cytotoxicity of the complexes was investigated against breast cancer cells (MDA-MB-231 and MCF-7), lung cancer cells (A549), cisplatin-resistant ovarian cancer cells (A2780cis), as well as non-tumour lung (MRC-5) and non-tumour breast (MCF-10A) cell lines. All complexes exhibited cytotoxic activity against all the cell lines studied, with half maximal inhibitory concentration (IC50) values ranging from 0.39 to 13 µM. Notably, the three complexes demonstrated selectivity against the A2780cis cell line, with IC50 ranging from 0.39 to 0.82 µM. Among them, Ru2 exhibited the highest cytotoxicity, with an IC50 value of 0.39 µM. Consequently, this new class of complexes shows good selectivity towards cisplatin-resistant ovarian cancer cells and it is promising for further investigation as anti-cancer agents.
{"title":"Ruthenium(II) complexes of curcumin and β-diketone derivatives: effect of structural modifications on their cytotoxicity.","authors":"Flávia E Jacinto, Letícia Pires de Oliveira, Alzir A Batista, Katia M Oliveira, Rodrigo S Correa","doi":"10.1098/rsos.240353","DOIUrl":"10.1098/rsos.240353","url":null,"abstract":"<p><p>Ruthenium(II) complexes (<b>Ru1</b>-<b>Ru3</b>) with the general formula [Ru(O-O)(PPh<sub>3</sub>)<sub>2</sub>(bipy)]PF<sub>6,</sub> bearing two triphenylphosphine (PPh<sub>3</sub>), bipyridine (bipy) and a series of natural and synthetic β-diketones (O,O) ligands were synthesized and characterized using various analytical techniques. The interaction between the complexes and <i>calf thymus</i> DNA (CT-DNA) was investigated and demonstrated a weak interaction. The cytotoxicity of the complexes was investigated against breast cancer cells (MDA-MB-231 and MCF-7), lung cancer cells (A549), cisplatin-resistant ovarian cancer cells (A2780<i>cis</i>), as well as non-tumour lung (MRC-5) and non-tumour breast (MCF-10A) cell lines. All complexes exhibited cytotoxic activity against all the cell lines studied, with half maximal inhibitory concentration (IC<sub>50</sub>) values ranging from 0.39 to 13 µM. Notably, the three complexes demonstrated selectivity against the A2780<i>cis</i> cell line, with IC<sub>50</sub> ranging from 0.39 to 0.82 µM. Among them, Ru2 exhibited the highest cytotoxicity, with an IC<sub>50</sub> value of 0.39 µM. Consequently, this new class of complexes shows good selectivity towards cisplatin-resistant ovarian cancer cells and it is promising for further investigation as anti-cancer agents.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11289651/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141860753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-31eCollection Date: 2024-07-01DOI: 10.1098/rsos.240156
Livia Pinzoni, Maria Berica Rasotto, Clelia Gasparini
In studies of sperm competition, particularly in external fertilizers, the importance of the fertilization environment on the paternity share among rival males often goes overlooked. The female reproductive fluid (FRF), produced and released by females, creates the microenvironment that sperm encounter on their quest for fertilization and can generate paternity biases by affecting key traits in sperm competition. Yet, whether there is a direct link between FRF effects on sperm traits and its effect on competitive fertilization dynamics remains to be explored. Here, using the zebrafish Danio rerio, we compare within-female paternity share among two competing males and predictors of fertilization success (i.e. sperm traits) in the presence/absence of FRF. Our results unequivocally reveal a direct link between the direction and magnitude of the effect of FRF on sperm traits and the change in the competitive fertilization success of each male. This study demonstrates that the FRF directly mediates post-mating female control through its differential effect on sperm performance and that the FRF's effect on sperm quality alone is sufficient to predict the magnitude of the fitness effects. These findings highlight the need to consider the role of FRF in fertilization, avoiding biases resulting from an exclusive focus on male intrinsic sperm quality.
{"title":"Sperm performance in the race for fertilization, the influence of female reproductive fluid.","authors":"Livia Pinzoni, Maria Berica Rasotto, Clelia Gasparini","doi":"10.1098/rsos.240156","DOIUrl":"10.1098/rsos.240156","url":null,"abstract":"<p><p>In studies of sperm competition, particularly in external fertilizers, the importance of the fertilization environment on the paternity share among rival males often goes overlooked. The female reproductive fluid (FRF), produced and released by females, creates the microenvironment that sperm encounter on their quest for fertilization and can generate paternity biases by affecting key traits in sperm competition. Yet, whether there is a direct link between FRF effects on sperm traits and its effect on competitive fertilization dynamics remains to be explored. Here, using the zebrafish <i>Danio rerio</i>, we compare within-female paternity share among two competing males and predictors of fertilization success (i.e. sperm traits) in the presence/absence of FRF. Our results unequivocally reveal a direct link between the direction and magnitude of the effect of FRF on sperm traits and the change in the competitive fertilization success of each male. This study demonstrates that the FRF directly mediates post-mating female control through its differential effect on sperm performance and that the FRF's effect on sperm quality alone is sufficient to predict the magnitude of the fitness effects. These findings highlight the need to consider the role of FRF in fertilization, avoiding biases resulting from an exclusive focus on male intrinsic sperm quality.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11289650/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141860754","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-31eCollection Date: 2024-07-01DOI: 10.1098/rsos.240380
Yue Yuan, Shaocong Li, Lina Zhu
Bimetallic metal-organic frameworks (BMOFs) are a class of functional porous materials constructed by coordination between nodes containing two different metal ions and organic ligands. Studies have shown that the catalytic activity of BMOFs is greatly improved owing to the adjustment of charge distribution and the increase of active sites as well as the synergistic effect between the bimetals, and the advantages of their large specific surface area, high porosity, unique structure and dispersed active centres make them available as important organic materials applied in the field of wastewater treatment. In this review, the preparation and construction methods for BMOFs in recent years are summarized, and we focus on their removal of different types of pollutants in the aqueous environment, including ions, dyes, pharmaceuticals or personal care products, phenolic compounds and microorganisms, as well as their corresponding removal mechanisms. In addition, we provide an outlook on their future opportunities and challenges in wastewater treatment.
{"title":"The use of bimetallic metal-organic frameworks as restoration materials for pollutants removal from water environment.","authors":"Yue Yuan, Shaocong Li, Lina Zhu","doi":"10.1098/rsos.240380","DOIUrl":"10.1098/rsos.240380","url":null,"abstract":"<p><p>Bimetallic metal-organic frameworks (BMOFs) are a class of functional porous materials constructed by coordination between nodes containing two different metal ions and organic ligands. Studies have shown that the catalytic activity of BMOFs is greatly improved owing to the adjustment of charge distribution and the increase of active sites as well as the synergistic effect between the bimetals, and the advantages of their large specific surface area, high porosity, unique structure and dispersed active centres make them available as important organic materials applied in the field of wastewater treatment. In this review, the preparation and construction methods for BMOFs in recent years are summarized, and we focus on their removal of different types of pollutants in the aqueous environment, including ions, dyes, pharmaceuticals or personal care products, phenolic compounds and microorganisms, as well as their corresponding removal mechanisms. In addition, we provide an outlook on their future opportunities and challenges in wastewater treatment.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11289953/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141860755","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-31eCollection Date: 2024-07-01DOI: 10.1098/rsos.240347
Mesfer Alajmi, Souvik Roy
This work presents a new framework for a competitive evolutionary game between monoclonal antibodies and signalling pathways in oesophageal cancer. The framework is based on a novel dynamical model that takes into account the dynamic progression of signalling pathways, resistance mechanisms and monoclonal antibody therapies. This game involves a scenario in which signalling pathways and monoclonal antibodies are the players competing against each other, where monoclonal antibodies use Brentuximab and Pembrolizumab dosages as strategies to counter the evolutionary resistance strategy implemented by the signalling pathways. Their interactions are described by the dynamical model, which serves as the game's playground. The analysis and computation of two game-theoretic strategies, Stackelberg and Nash equilibria, are conducted within this framework to ascertain the most favourable outcome for the patient. By comparing Stackelberg equilibria with Nash equilibria, numerical experiments show that the Stackelberg equilibria are superior for treating signalling pathways and are critical for the success of monoclonal antibodies in improving oesophageal cancer patient outcomes.
{"title":"An evolutionary differential game for regulating the role of monoclonal antibodies in treating signalling pathways in oesophageal cancer.","authors":"Mesfer Alajmi, Souvik Roy","doi":"10.1098/rsos.240347","DOIUrl":"10.1098/rsos.240347","url":null,"abstract":"<p><p>This work presents a new framework for a competitive evolutionary game between monoclonal antibodies and signalling pathways in oesophageal cancer. The framework is based on a novel dynamical model that takes into account the dynamic progression of signalling pathways, resistance mechanisms and monoclonal antibody therapies. This game involves a scenario in which signalling pathways and monoclonal antibodies are the players competing against each other, where monoclonal antibodies use Brentuximab and Pembrolizumab dosages as strategies to counter the evolutionary resistance strategy implemented by the signalling pathways. Their interactions are described by the dynamical model, which serves as the game's playground. The analysis and computation of two game-theoretic strategies, Stackelberg and Nash equilibria, are conducted within this framework to ascertain the most favourable outcome for the patient. By comparing Stackelberg equilibria with Nash equilibria, numerical experiments show that the Stackelberg equilibria are superior for treating signalling pathways and are critical for the success of monoclonal antibodies in improving oesophageal cancer patient outcomes.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11289643/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141860807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-31eCollection Date: 2024-07-01DOI: 10.1098/rsos.231555
Maxwell L Rudolph, Kirti Chandra Sahu, Nikos Savva, András Szilágyi, Zoltán Hórvölgyi, Péter Márton, Ádám Tajti, Károly Szép, Boglárka Balog, Manoj Kumar Tripathi, Harishankar Manikantan, Ferenc L Forray, Michael Manga, Peter Hantz
Large gas bubbles can reach the surface of pools of mud and lava where they burst, often through the formation and expansion of circular holes. Bursting bubbles release volatiles and generate spatter, and hence play a key role in volcanic degassing and volcanic edifice construction. Here, we study the ascent and rupture of bubbles using a combination of field observations at Pâclele Mici (Romania), laboratory experiments with mud from the Imperial Valley (California, USA), numerical simulations and theoretical models. Numerical simulations predict that bubbles ascend through the mud as elliptical caps that develop a dimple at the apex as they impinge on the free surface. We documented the rupture of bubbles in nature and under laboratory conditions using high-speed video. The bursting of mud bubbles starts with the nucleation of multiple holes, which form at a near-constant rate and in quick succession. The quasi-circular holes rapidly grow and coalesce, and the sheet evolves towards a filamentous structure that finally falls back into the mud pool, sometimes breaking up into droplets. The rate of expansion of holes in the sheet can be explained by a generalization of the Taylor-Culick theory, which is shown to hold independent of the fluid rheology.
{"title":"Bubble ascent and rupture in mud volcanoes.","authors":"Maxwell L Rudolph, Kirti Chandra Sahu, Nikos Savva, András Szilágyi, Zoltán Hórvölgyi, Péter Márton, Ádám Tajti, Károly Szép, Boglárka Balog, Manoj Kumar Tripathi, Harishankar Manikantan, Ferenc L Forray, Michael Manga, Peter Hantz","doi":"10.1098/rsos.231555","DOIUrl":"10.1098/rsos.231555","url":null,"abstract":"<p><p>Large gas bubbles can reach the surface of pools of mud and lava where they burst, often through the formation and expansion of circular holes. Bursting bubbles release volatiles and generate spatter, and hence play a key role in volcanic degassing and volcanic edifice construction. Here, we study the ascent and rupture of bubbles using a combination of field observations at Pâclele Mici (Romania), laboratory experiments with mud from the Imperial Valley (California, USA), numerical simulations and theoretical models. Numerical simulations predict that bubbles ascend through the mud as elliptical caps that develop a dimple at the apex as they impinge on the free surface. We documented the rupture of bubbles in nature and under laboratory conditions using high-speed video. The bursting of mud bubbles starts with the nucleation of multiple holes, which form at a near-constant rate and in quick succession. The quasi-circular holes rapidly grow and coalesce, and the sheet evolves towards a filamentous structure that finally falls back into the mud pool, sometimes breaking up into droplets. The rate of expansion of holes in the sheet can be explained by a generalization of the Taylor-Culick theory, which is shown to hold independent of the fluid rheology.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11289644/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141860810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-31eCollection Date: 2024-07-01DOI: 10.1098/rsos.240465
Giorgio Vallortigara, Giuseppe Vitiello
The asymmetry between the left and right sides seems to be a general principle of organization of the nervous systems in Bilateria, providing the foundations for a plethora of leftward and rightward biases in behaviour as documented in species ranging from Caenorhabditis elegans nematodes to humans. Several theories have been put forward to account for the existence and maintenance in the evolution of the asymmetric organization of the brain at both individual and population levels. However, what is missing in theorizing about the evolution of brain asymmetry is an overarching general hypothesis that may subsume all different aspects of current models. Here, we tried to provide an overarching general framework based on the energy and free-energy minimization principle, which proved so valuable in other areas of neuroscience. We found that at the individual level the antisymmetric singlet configuration realizes the lowest energy state of the system, whereas at the group level, the spontaneous emergence of directional asymmetry arises as a consequence of the minimization of the free energy of the system, which guarantees its stability and equilibrium. We thus argue that the various phenomenological aspects of brain asymmetry that have been captured in biology-e.g. sparing of neural tissue, control of unitary motor responses and, at the population level, evolutionarily stable strategies described by mathematical games theory-may be thought of as the manifestation of a more general principle of energy minimization generating, among others, asymmetry of the brains.
{"title":"Brain asymmetry as minimization of free energy: a theoretical model.","authors":"Giorgio Vallortigara, Giuseppe Vitiello","doi":"10.1098/rsos.240465","DOIUrl":"10.1098/rsos.240465","url":null,"abstract":"<p><p>The asymmetry between the left and right sides seems to be a general principle of organization of the nervous systems in Bilateria, providing the foundations for a plethora of leftward and rightward biases in behaviour as documented in species ranging from <i>Caenorhabditis elegans</i> nematodes to humans. Several theories have been put forward to account for the existence and maintenance in the evolution of the asymmetric organization of the brain at both individual and population levels. However, what is missing in theorizing about the evolution of brain asymmetry is an overarching general hypothesis that may subsume all different aspects of current models. Here, we tried to provide an overarching general framework based on the energy and free-energy minimization principle, which proved so valuable in other areas of neuroscience. We found that at the individual level the antisymmetric singlet configuration realizes the lowest energy state of the system, whereas at the group level, the spontaneous emergence of directional asymmetry arises as a consequence of the minimization of the free energy of the system, which guarantees its stability and equilibrium. We thus argue that the various phenomenological aspects of brain asymmetry that have been captured in biology-e.g. sparing of neural tissue, control of unitary motor responses and, at the population level, evolutionarily stable strategies described by mathematical games theory-may be thought of as the manifestation of a more general principle of energy minimization generating, among others, asymmetry of the brains.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11289647/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141860809","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-31eCollection Date: 2024-07-01DOI: 10.1098/rsos.240490
Carla A Crossman, Philip K Hamilton, Moira W Brown, Lisa A Conger, R Clay George, Katharine A Jackson, Sonya N Radvan, Timothy R Frasier
Only approximately 356 North Atlantic right whales (Eubalaena glacialis) remain. With extremely low levels of genetic diversity, limited options for mates, and variation in reproductive success across females, there is concern regarding the potential for genetic limitations of population growth from inbreeding depression. In this study, we quantified reproductive success of female North Atlantic right whales with a modified de-lifing approach using reproductive history information collected over decades of field observations. We used double-digest restriction site-associated sequencing to sequence approximately 2% of the genome of 105 female North Atlantic right whales and combined genomic inbreeding estimates with individual fecundity values to assess evidence of inbreeding depression. Inbreeding depression could not explain the variance in reproductive success of females, however we present evidence that inbreeding depression may be affecting the viability of inbred fetuses-potentially lowering the reproductive success of the species as a whole. Combined, these results allay some concerns that genetic factors are impacting species survival as genetic diversity is being retained through selection against inbred fetuses. While still far fewer calves are being born each year than expected, the small role of genetics underlying variance in female fecundity suggests that variance may be explained by external factors that can potentially be mitigated through protection measures designed to reduce serious injury and mortality from human activities.
{"title":"Effects of inbreeding on reproductive success in endangered North Atlantic right whales.","authors":"Carla A Crossman, Philip K Hamilton, Moira W Brown, Lisa A Conger, R Clay George, Katharine A Jackson, Sonya N Radvan, Timothy R Frasier","doi":"10.1098/rsos.240490","DOIUrl":"10.1098/rsos.240490","url":null,"abstract":"<p><p>Only approximately 356 North Atlantic right whales (<i>Eubalaena glacialis</i>) remain. With extremely low levels of genetic diversity, limited options for mates, and variation in reproductive success across females, there is concern regarding the potential for genetic limitations of population growth from inbreeding depression. In this study, we quantified reproductive success of female North Atlantic right whales with a modified de-lifing approach using reproductive history information collected over decades of field observations. We used double-digest restriction site-associated sequencing to sequence approximately 2% of the genome of 105 female North Atlantic right whales and combined genomic inbreeding estimates with individual fecundity values to assess evidence of inbreeding depression. Inbreeding depression could not explain the variance in reproductive success of females, however we present evidence that inbreeding depression may be affecting the viability of inbred fetuses-potentially lowering the reproductive success of the species as a whole. Combined, these results allay some concerns that genetic factors are impacting species survival as genetic diversity is being retained through selection against inbred fetuses. While still far fewer calves are being born each year than expected, the small role of genetics underlying variance in female fecundity suggests that variance may be explained by external factors that can potentially be mitigated through protection measures designed to reduce serious injury and mortality from human activities.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11289666/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141860814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-31eCollection Date: 2024-07-01DOI: 10.1098/rsos.231795
Kazutaka Kawatsu
Quantifying species interactions based on empirical observations is crucial for ecological studies. Advancements in nonlinear time-series analyses, particularly S-maps, are promising for high-dimensional and non-equilibrium ecosystems. S-maps sequentially perform a local linear model fitting to the time evolution of neighbouring points on the reconstructed attractor manifold, and the coefficients can approximate the Jacobian elements corresponding to interaction effects. However, despite that the advantages in nonlinear forecasting with noise-contaminated data, these methodologies have a limitation in the Jacobian estimation accuracy owing to non-equidistantly stretched local manifolds in the state space. Herein, we therefore introduced a local manifold distance (LMD) concept, a non-equidistant measure based on the multi-faceted state dependency. By integrating LMD with advanced computation techniques, we presented a robust and efficient analytical method, LMD-based regression (LMDr). To validate its advantages in prediction and Jacobian estimation, we analysed synthetic time series of model ecosystems with different noise levels and applied it to an experimental protozoan predator-prey system with established biological information. The robustness to noise was the highest for LMDr, which also showed a better correspondence to expected predator-prey interactions in the protozoan system. Thus, LMDr can be applied to study complex ecological networks under dynamic conditions.
{"title":"Local-manifold-distance-based regression: an estimation method for quantifying dynamic biological interactions with empirical time series.","authors":"Kazutaka Kawatsu","doi":"10.1098/rsos.231795","DOIUrl":"10.1098/rsos.231795","url":null,"abstract":"<p><p>Quantifying species interactions based on empirical observations is crucial for ecological studies. Advancements in nonlinear time-series analyses, particularly S-maps, are promising for high-dimensional and non-equilibrium ecosystems. S-maps sequentially perform a local linear model fitting to the time evolution of neighbouring points on the reconstructed attractor manifold, and the coefficients can approximate the Jacobian elements corresponding to interaction effects. However, despite that the advantages in nonlinear forecasting with noise-contaminated data, these methodologies have a limitation in the Jacobian estimation accuracy owing to non-equidistantly stretched local manifolds in the state space. Herein, we therefore introduced a local manifold distance (LMD) concept, a non-equidistant measure based on the multi-faceted state dependency. By integrating LMD with advanced computation techniques, we presented a robust and efficient analytical method, LMD-based regression (LMDr). To validate its advantages in prediction and Jacobian estimation, we analysed synthetic time series of model ecosystems with different noise levels and applied it to an experimental protozoan predator-prey system with established biological information. The robustness to noise was the highest for LMDr, which also showed a better correspondence to expected predator-prey interactions in the protozoan system. Thus, LMDr can be applied to study complex ecological networks under dynamic conditions.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11288672/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141860818","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Using density functional theory, we have studied the intrinsic properties of styrene. First, we determine the optimized structures, structural parameters and thermodynamic properties to make our simulations more realistic to experimental results and check the stability. Second, we investigate optoelectronic, electronic and global descriptors, transport properties of holes and electrons, natural bond orbital analysis, absorption and fluorescence properties. Finally, we study nonlinear optical (NLO) properties: first- and second-order hyperpolarizability, second and third-order optical susceptibilities, hyper-Rayleigh scattering hyperpolarizability, electro-optical Pockel effect, direct current Kerr effects and quadratic refractive index. The bandgap energy E g = 5.146 eV and dielectric constant ε r = 3.062 show that styrene is a good insulator with an average electric field value of 4.43 × 108 Vm-1. Thermodynamic findings show that our molecule is thermodynamically and chemically stable. Electron and hole reorganization energies of 0.393 and 0.295 eV, respectively, show that styrene is more favourable to hole transport than electron transport. Styrene is transparent with linear refractive index n = 1.750 and quadratic n 2 = 1.748 × 10-20 m2 W-1. At the NLO, styrene has a non-zero value of β H R S , which confirms the existence of first-order NLO activity. Globally the study shows that the styrene monomer is suitable for the architecture design of new polymer materials for NLO applications and optoelectronic by functionalization.
我们利用密度泛函理论研究了苯乙烯的内在特性。首先,我们确定了优化的结构、结构参数和热力学性质,使我们的模拟更符合实验结果,并检验其稳定性。其次,我们研究了光电、电子和全局描述符、空穴和电子的传输特性、天然键轨道分析、吸收和荧光特性。最后,我们研究了非线性光学(NLO)特性:一阶和二阶超极化率、二阶和三阶光学感度、超瑞利散射超极化率、电光波克尔效应、直流克尔效应和二次折射率。带隙能 E g = 5.146 eV 和介电常数 ε r = 3.062 表明苯乙烯是一种良好的绝缘体,其平均电场值为 4.43 × 108 Vm-1。热力学研究结果表明,我们的分子在热力学和化学上都很稳定。电子和空穴重组能分别为 0.393 和 0.295 eV,这表明苯乙烯比电子更有利于空穴传输。苯乙烯是透明的,其线性折射率 n = 1.750,二次折射率 n 2 = 1.748 × 10-20 m2 W-1。在 NLO 阶段,苯乙烯的 β H R S 值不为零,这证实了一阶 NLO 活性的存在。总的来说,这项研究表明苯乙烯单体适用于设计用于 NLO 应用和光电功能化的新型聚合物材料结构。
{"title":"Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study.","authors":"P Noudem,D Fouejio,C D D Mveme,S S Zekeng","doi":"10.1098/rsos.240014","DOIUrl":"https://doi.org/10.1098/rsos.240014","url":null,"abstract":"Using density functional theory, we have studied the intrinsic properties of styrene. First, we determine the optimized structures, structural parameters and thermodynamic properties to make our simulations more realistic to experimental results and check the stability. Second, we investigate optoelectronic, electronic and global descriptors, transport properties of holes and electrons, natural bond orbital analysis, absorption and fluorescence properties. Finally, we study nonlinear optical (NLO) properties: first- and second-order hyperpolarizability, second and third-order optical susceptibilities, hyper-Rayleigh scattering hyperpolarizability, electro-optical Pockel effect, direct current Kerr effects and quadratic refractive index. The bandgap energy E g = 5.146 eV and dielectric constant ε r = 3.062 show that styrene is a good insulator with an average electric field value of 4.43 × 108 Vm-1. Thermodynamic findings show that our molecule is thermodynamically and chemically stable. Electron and hole reorganization energies of 0.393 and 0.295 eV, respectively, show that styrene is more favourable to hole transport than electron transport. Styrene is transparent with linear refractive index n = 1.750 and quadratic n 2 = 1.748 × 10-20 m2 W-1. At the NLO, styrene has a non-zero value of β H R S , which confirms the existence of first-order NLO activity. Globally the study shows that the styrene monomer is suitable for the architecture design of new polymer materials for NLO applications and optoelectronic by functionalization.","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142182223","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-31eCollection Date: 2024-07-01DOI: 10.1098/rsos.231944
Kasia Wezowski, Ian S Penton-Voak
Depression affects the recognition of emotion in facial expressions by reducing the detection accuracy and adding a bias towards negativity. However, no study has examined associations between depression and the recognition of microfacial expressions (fleeting facial cues of emotions in people's faces). Thus, we investigated associations between low mood and micro-expression processing using video stimuli of micro-expressions. We examined whether (i) individuals with low mood had trouble recognizing emotions, (ii) were more likely to perceive happy facial expressions as neutral and neutral facial expressions as sad, and (iii) recognized sad emotional expressions better than control subjects (n = 349). We found that participants with low mood showed poorer performance when judging emotions in faces (p = 0.03). Furthermore, there was a specific deficit among them in recognizing happiness. Lastly, participants with low moods were more likely to perceive neutral faces as sad (p = 0.042). However, no evidence was found that individuals with low moods confused happy faces as neutral or were better than the control group at recognizing sad faces. Our results show that mood affects the perception of emotions in facial expressions, which has the potential to negatively affect interpersonal interactions and ultimately quality of life.
{"title":"Relationship between low mood and micro-expression processing: evidence of negative bias in interpreting fleeting facial expressions.","authors":"Kasia Wezowski, Ian S Penton-Voak","doi":"10.1098/rsos.231944","DOIUrl":"10.1098/rsos.231944","url":null,"abstract":"<p><p>Depression affects the recognition of emotion in facial expressions by reducing the detection accuracy and adding a bias towards negativity. However, no study has examined associations between depression and the recognition of microfacial expressions (fleeting facial cues of emotions in people's faces). Thus, we investigated associations between low mood and micro-expression processing using video stimuli of micro-expressions. We examined whether (i) individuals with low mood had trouble recognizing emotions, (ii) were more likely to perceive happy facial expressions as neutral and neutral facial expressions as sad, and (iii) recognized sad emotional expressions better than control subjects (<i>n</i> = 349). We found that participants with low mood showed poorer performance when judging emotions in faces (<i>p</i> = 0.03). Furthermore, there was a specific deficit among them in recognizing happiness. Lastly, participants with low moods were more likely to perceive neutral faces as sad (<i>p</i> = 0.042). However, no evidence was found that individuals with low moods confused happy faces as neutral or were better than the control group at recognizing sad faces. Our results show that mood affects the perception of emotions in facial expressions, which has the potential to negatively affect interpersonal interactions and ultimately quality of life.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11288663/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141860752","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}