Theoretical study of geometrical and nonlinear optical properties of pyridinum N-phenolate betaine dyes

This paper presents an ab initio quantum chemical investigation of the geometrical structures and the non-linear optical properties (NLO) of three structural isomers of pyridinium N-phenolate betaine dye. The ground state geometrical parameters and the first-order hyperpolarizabilities were calculated using the Hartree-Fock (HF) as well as the second-order perturbation Møller-Pleset (MP2) method with the 6–31G, 6–31G(d), 6–31G(d,p), 6–31+G(d), 6–31++G(d,p), 6–311+G(d), aug-cc-PVDZ and the recently developed Z3PolX basis sets. Moreover, the first-order hyperpolarizability was calculated at the coupled cluster singles and doubles (CCSD/6–31+G(d)) level of theory. The analysis of the results of calculations for the investigated isomers indicates that there are important differences in their NLO activities. Additionally, it was shown that Z3PolX basis set works reasonable well for betaine dyes.

Translocation and metabolism of glycine betaine by barley plants in relation to water stress

The glycine betaine which accumulated in shoots of young barley plants (Hordeum vulgare L.) during an episode of water stress did not undergo net destruction upon relief of stress, but its distribution among plant organs changed. During stress, betaine accumulated primarily in mature leaves, whereas it was found mainly in young leaves after rewatering. Well-watered, stressed, and stressed-rewatered plants were supplied with [methyl-¹⁴C]betaine (8.5 nmol) via an abraded spot on the second leaf blade, and incubated for 3 d. In all three treatments the added ¹⁴C migrated more or less extensively from the second leaf blade, but was recovered quantitatively from various plant organs in the form of betaine; no labeled degradation products were found in any organ. When 0.5 mol of [methyl-¹⁴C]betaine was applied via an abraded spot to the second leaf blades of well-watered, mildly-stressed, and stressed-rewatered plants, ¹⁴C was translocated out of the blades at velocities of about 0.2–0.3 cm/min which were similar to velocities found for applied [¹⁴C]sucrose. Heat-girdling of the sheath prevented export of [¹⁴C]betaine from the blade. When 0.5 mol [³H]sucrose and 0.5 mol [¹⁴C]betaine were suppled simultaneously to second leaf blades, the ³H/¹⁴C ratio in the sheath tissue was the same as that of the supplied mixture. After supplying tracer [¹⁴C]betaine aldehyde (the immediate precursor of betaine) to the second leaf blade, the ¹⁴C which was translocated into the sheath was in the form of betaine. Thus, betaine synthesized by mature leaves during stress behaves as an inert end product and upon rewatering is translocated to the expanding leaves, most probably via the phloem. Accordingly, it is suggested that the level of betaine in a barley plant might serve as a useful cumulative index of the water stress experienced during growth.     

Tolerance to high osmolality of Lactococcus lactis subsp. lactis and cremoris is related to the activity of a betaine transport system

Lactococcus lactis strains from the subsp. cremoris are described as more sensitive to osmotic stress than subsp. lactis strains. We examined the relation between osmotic tolerance and the activity of the betaine transporter BusA among 34 strains of L. lactis. The cremoris strains that showed reduced growth at high osmolality failed to accumulate betaine. The nature of the defect was found to vary among cremoris strains: lack of the busA encoding region, absence of synthesis or synthesis of an inactive form of BusA. The results suggest that the selection of strains well fitted to the dairy production lead to the loss of an otherwise efficient adaptation mechanism.     

Effects of feeding diets containing essential oils and betaine to heat-stressed growing-finishing pigs

This study was to evaluate the effects of dietary essential oils (EO) and betaine on growth performance, nutrient digestibility and serum hormones in growing-finishing pigs under heat stress conditions. A total of 96 crossed pigs [(Landrace × Yorkshire) × Duroc] with an initial body weight (BW) of 24.7 ± 0.27 kg were used in an 18-week trial. Pigs were randomly allocated to four treatments according to BW and gender. There were six replication pens in each treatment, with four pigs (two barrows and two gilts) per pen. Treatment groups were: (1) control group (CON), basal diet + 23°C for 24 h; (2) heat stress group (HC) with basal diet + 37°C for 9 h, 23°C for 15 h; (3) group HEO, HC with 0.01% EO; (4) group HBE, HC with 0.1% betaine. During the overall period, groups HEO and HBE had higher (p < 0.05) average daily gain than group HC. At week 6, group HC had a lower apparent total tract digestibility (ATTD) of dry matter (DM) (p < 0.05), but at week 12, this group had lower ATTD of DM, nitrogen and gross energy than group HEO (p < 0.05). At week 12 and 18, dietary EO decreased (p < 0.05) serum cortisol and norepinephrine concentration. At week 18, dietary EO and betaine decreased (p < 0.05) epinephrine concentration. Conclusively, dietary EO may be a potential nutritional strategy to alleviate heat stress in growing-finishing pigs.     

Microtubule system in endothelial barrier dysfunction: Disassembly of peripheral microtubules and microtubule reorganization in internal cytoplasm

Endothelial cell barrier dysfunction is associated with dramatic cytoskeletal reorganization, the activation of actomyosin contraction, and, finally, gap formation. Although the role of microtubules in the regulation of endothelial cell barrier function is not fully understood, a number of observations allow for the assumption that the reaction of the microtubule is an extremely important part in the development of endothelial dysfunction. These observations have forced us to examine the role of microtubule reorganization in the regulation of the endothelial cell barrier function. In quiescent endothelial cells, microtubule density is the highest in the centrosome region; however, microtubules are also present near the cell margin. The analysis of microtubule distribution after specific antibody staining using the method of measurement of their fluorescence intensity showed that, in control endothelial cells, the reduction of fluorescence intensity from the cell center to its periphery is described by the equation of exponential regression. The edemagenic agent, thrombin (25 nM), caused the rapid increase of endothelial cell barrier permeability accompanied by a fast decrease in quantity of the peripheral microtubules and reorganization of the microtubule system in the internal cytoplasm of endothelial cells (the decrease of fluorescence intensity is described by the equation of linear regress within as little as 5 min after the beginning of treatment). Both effects are reversible; within 60 min after the beginning of treatment, the microtubule network does not differ from the standard one. Thus, the microtubule system is capable of adapting to the influence of a natural regulator, thrombin. The reorganization of microtubules develops more quickly than the reorganization of the actin filaments system responsible for the subsequent changes of the cell shape during barrier dysfunction. Apparently, the microtubules are the first part in the circuit of the reactions leading to the pulmonary endothelial cell barrier compromise.     

Studies on solvatochromic properties of aminophenylstyryl-quinolinum dye, LDS 798, and its application in studying submicron lipid based structure

The styryl group of dyes has been used in cellular studies for over 20 years because of their solvatochromic and/or electrochromic properties. Here we report characterization of solubility and solvatochromic properties of a near infra-red styryl dye, styryl 11 or LDS 798. We have extended our studies to small unilamellar vesicles and lipid based nanoparticles and found that solvatochromic properties of this dye used in tandem with fluorescence correlation spectroscopy can be used to efficiently determine the diffusion coefficient and hence the size of the submicron lipid based particles. This technique has the potential to provide essential information about liposomal and vesicular structures and their movement in vitro and in situ.     

肠道菌群影响黏膜屏障结构与功能的研究进展

肠道黏膜屏障具有防止致病性抗原侵入、维护肠道健康的功能。而肠道菌群是肠道黏膜屏障的重要构成部分,肠道菌群失调会导致肠道黏膜屏障的损伤,引起炎性肠病、肠易激综合征及肝、肾等多种疾病的发生发展。因此,本文从肠道黏膜的结构与功能及肠道菌群对其的影响等方面归纳总结肠道菌群对屏障系统的调控作用,从调节肠道微生态平衡、促进黏液分泌、影响紧密连接和肠道上皮通透性、激发肠黏膜免疫、调控肠上皮凋亡、影响肠上皮DNA稳定性及产生特殊代谢产物等方面阐述其作用机制,为临床胃肠道疾病及其并发症的治疗提供新的思路和方法。     

活血化瘀法对肠道菌群结构及肠屏障功能影响的研究

随着人们对于肠道菌群种类以及作用认识的逐渐深入,我们发现作为人体庞大而又复杂的微生态系统,肠道菌群的结构及和菌群分布有紧密联系的肠屏障功能的改变与人体的健康息息相关。中药作为传统医学的一种治疗方法,其对人体的治疗作用是十分显著的,而活血化瘀法是使用具有消散作用及攻逐体内淤血作用的药物来治疗人类各种疾病的一种方法,这种方法对于肠道菌群以及肠屏障功能也产生了深远的影响。本文围绕肠道菌群结构改变及肠黏膜屏障功能的变化,对近十年关于肠道菌群与活血化瘀方药的相关文献进行综述,探究活血化瘀法（中药及中药复方）对于肠道菌群的影响,为临床治疗提供新思路。     

艾灸对阿尔茨海默病模型大鼠血脑屏障结构与学习记忆功能的影响*

目的:探讨艾灸对阿尔茨海默病(AD)模型大鼠血脑屏障结构与学习记忆功能的影响。方法:48只SD大鼠随机分为4组:正常对照组、假手术组、模型组、艾灸组,模型组和艾灸组大鼠采用双侧海马一次性注射聚集态Aβ_25-35的方法建立AD大鼠模型,假手术组双侧海马区注射等量生理盐水,正常组不做处理。造模成功后,在艾灸组大鼠的“百会”、“肾俞”、“印堂”穴上方2～3 cm处施予艾条温和灸治疗,每穴10 min,每天1次,持续治疗21 d。采用Morris水迷宫实验评估各组大鼠的学习与记忆能力,伊文思蓝法检测血脑屏障通透性,电镜下观察血脑屏障的超微结构,免疫组化法检测海马区MMP-2和MMP-9阳性细胞数。结果:与正常对照组和假手术组比较,模型组大鼠逃避潜伏期时间显著增加(P＜0.01),空间探索时间显著下降(P＜0.01),学习记忆功能严重受损,脑内伊文思蓝含量显著增加(P＜0.01),血管周围水肿变大,血脑屏障结构功能受损,同时海马MMP-2和MMP-9阳性表达均显著增加(P＜0.01);与模型组比较,艾灸治疗组大鼠的学习与记忆能力均有所增强(P＜0.05),脑内伊文思蓝含量显著下降(P＜0.05),血管周围水肿程度减轻,血脑屏障损伤情况得到改善,海马MMP-2和MMP-9阳性表达显著降低(P＜0.05或P＜0.01)。结论:艾灸能减轻AD模型大鼠血脑屏障结构的损伤程度,从而改善大鼠的学习记忆能力,其机制可能与MMP-2和MMP-9被抑制有关。     

Main component of soft tissue artifact of the upper-limbs with respect to different functional,daily life and sports movements

Soft tissue artifact (STA) is the main source of error in kinematic estimation of human movements based on skin markers. Our objective was to determine the components of marker displacements that best describe STA of the shoulder and arm (i.e. clavicle, scapula and humerus). Four participants performed arm flexion and rotation, a daily-life and a sports movement. Three pins with reflective markers were inserted into the clavicle, scapula and humerus. In addition, up to seven skin markers were stuck on each segment. STA was described with a modal approach: individual marker displacements or marker-cluster (i.e. translations, rotations, homotheties and stretches) relative to the local segment coordinate system defined by markers secured to the pins. The modes were then ranked according to the percentage of total STA energy that they explained. Both individual skin marker displacements and marker-cluster geometrical transformations were task-, location-, segment- and subject-specific. However, 85% of the total STA energy was systematically explained by the rigid transformations (i.e. translations and rotations of the marker-cluster). In conclusion, large joint dislocations and limited efficiency of least squares bone pose estimators are expected for the computation of upper limb joint kinematics from skin markers. Future developments shall consider the rigid transformations of marker-clusters in the implementation of an STA model to reduce its effects on kinematics estimation.     

Population genetic structure of Vitex negundo (Verbenaceae) in Three-Gorge Area of the Yangtze River: The riverine barrier to seed dispersal in plants

Previous studies have demonstrated that large rivers can influence inter- and intra-specific gene flow for many animals. The effects of large rivers on the genetics of plant populations have focused on either hydrochoric impacts of water current on gene flow or genetic differentiation among populations from different watersheds. Few studies have explicitly tested the barrier effects on plant gene flow across banks of large rivers, especially their relative effects on pollen and seed dispersals. The Yangtze River (Changjiang River), one of the major rivers of the world, provides an excellent model to evaluate the impacts of rivers on gene flow in plants. Using RAPD (random amplified polymorphic DNA) and cpDNA (chloroplast DNA) markers, we investigated the genetic structure of 10 populations of Vitex negundo in two regions of Three-Gorge Area along the Yangtze River. Each region contained two populations on the north bank, two on the south bank and one island population along the river. The analyses indicated low RAPD between banks, and similar or a little higher differentiation between populations within the same bank. In contrast, a large proportion of chloroplast polymorphism was ascribed to among-bank variation but much lower cpDNA differentiation was among populations within the same bank. These results indicate that the Yangtze River represents a general barrier to the dispersal of seeds but not to the movement of pollen in V. negundo. The cpDNA genetic distances or differentiations between the island populations and those on either bank of the river are intermediate to those between the banks across the river, implying that the islands in the Yangtze River may serve as a stepping-stone for seed dispersal. Our results suggest that large rivers may serve as a general barrier, not only for the movement of animals, but also for the dispersal of plants, which should be of great significance for the conservation of biodiversity around the rivers.     

橙皮苷与迷迭香酸组合对育肥猪盲肠肠道形态、抗氧化功能、菌群结构及屏障功能的影响

【目的】本研究旨在探究橙皮苷与迷迭香酸组合对育肥猪生长性能与盲肠的肠道形态、抗氧化功能、菌群结构及屏障功能的影响。【方法】选取24头90日龄的杜×长×大三元杂交公猪,随机分为4组,每组6个重复,每个重复1头猪,进行为期90 d的试验。对照组(control, Con)饲喂基础日粮,橙皮苷组(hesperidin, Hes)在基础日粮中添加600 mg/kg橙皮苷,迷迭香酸组(rosmarinic acid, RA)在基础日粮中添加40 mg/kg迷迭香酸,橙迷组(Hes×RA)在基础日粮中添加300 mg/kg橙皮苷与20 mg/kg迷迭香酸。【结果】与Con组相比,橙皮苷与迷迭香酸组合显著提高了育肥猪前期、后期、全期的平均日采食量,显著提高了前期、全期的平均日增重,显著降低了全期的料重比(P<0.05);橙皮苷与迷迭香酸组合显著提高了育肥猪盲肠的黏膜厚度,同时显著提高了盲肠的总抗氧化能力(total antioxidant capacity, T-AOC)、超氧化物歧化酶(superoxide dismutase, SOD)活性并增强了核因子E2相关因子(nuclear factor erythroid 2-related factor 2, NRF2)、血红素加氧酶-1 (heme oxygenase-1, HO-1)的相对mRNA表达量(P<0.05);橙皮苷与迷迭香酸组合显著降低了变形杆菌(Proteobacteria)、Terrisporobacter、Clostridium sensu stricto 1和Romboutsia的相对丰度,显著提高了拟杆菌(Bacteroidota)、乳杆菌属(Lactobacillus)、Muribaculaceae_norank、Phascolarctobacterium和Rikenellaceae RC9的相对丰度,并显著提高了盲肠食糜中异丁酸与丁酸的浓度,同时显著提高了闭锁小带蛋白-1 (zonula occludens 1, ZO-1)、闭合蛋白-1 (Claudin-1)、黏蛋白-2 (mucin-2, MUC-2)的相对mRNA表达量,显著降低了白细胞介-1β (interleukin-1β, IL-1β)的含量,并显著提高了分泌性免疫球蛋白A (secretory immunoglobulin A, SIgA)的含量(P<0.05)。【结论】橙皮苷与迷迭香酸组合提高了育肥猪的生长性能,改善了盲肠的肠道形态,调节了盲肠食糜菌群组成并增强了盲肠的抗氧化能力与屏障功能。     

Role of sunscreen formulation and photostability to protect the biomechanical barrier function of skin

The impact of sunscreen formulations on the barrier properties of human skin are often overlooked leading to formulations with components whose effects on barrier mechanical integrity are poorly understood. The aim of this study is to demonstrate the relevance of carrier selection and sunscreen photostability when designing sunscreen formulations to protect the biomechanical barrier properties of human stratum corneum (SC) from solar ultraviolet (UV) damage. Biomechanical properties of SC samples were assayed after accelerated UVB damage through measurements of the SC's mechanical stress profile and corneocyte cohesion. A narrowband UVB (305–315 nm) lamp was used to expose SC samples to 5, 30, 125, and 265 J cm^?2 in order to magnify damage to the mechanical properties of the tissue and characterize the UV degradation dose response such that effects from smaller UV dosages can be extrapolated. Stresses in the SC decreased when treated with sunscreen components, highlighting their effect on the skin prior to UV exposure. Stresses increased with UVB exposure and in specimens treated with different sunscreens stresses varied dramatically at high UVB dosages. Specimens treated with sunscreen components without UVB exposure exhibited altered corneocyte cohesion. Both sunscreens studied prevented alteration of corneocyte cohesion by low UVB dosages, but differences in protection were observed at higher UVB dosages indicating UV degradation of one sunscreen. These results indicate the protection of individual sunscreen components vary over a range of UVB dosages, and components can even cause alteration of the biomechanical barrier properties of human SC before UV exposure. Therefore, detailed characterization of sunscreen formulation components is required to design robust protection from UV damage.     

Genetic engineering, expression, and activity of a fusion protein of a human neurotrophin and a molecular Trojan horse for delivery across the human blood-brain barrier

Neurotrophins, such as brain derived neurotrophic factor (BDNF), do not cross the blood-brain barrier (BBB). Certain monoclonal antibodies (MAb) to the human insulin receptor (HIR) do cross the BBB via receptor-mediated transport, and can act as a molecular Trojan horse to ferry across the BBB an attached drug. A genetically engineered fusion protein was produced whereby the amino terminus of human BDNF is fused to the carboxyl terminus of the heavy chain of a chimeric HIRMAb. The HIRMAb-BDNF fusion protein reacted equally with antibodies to human IgG and BDNF. The bi-functionality of the fusion protein was retained as the affinity of the fusion protein for the HIR was identical to that of the chimeric HIRMAb, and the affinity of the fusion protein for the trkB receptor was identical to that of BDNF. The fusion protein was equi-potent with BDNF in a neuroprotection assay in human neural cells. The pharmacokinetics (PK) of the fusion protein was examined in the adult Rhesus monkey. The mean residence time (MRT) of the fusion protein in blood was >100-fold longer than the MRT of BDNF. Therapeutic levels of BDNF were produced in primate brain following the intravenous administration of the fusion protein. A fusion protein tandem vector was engineered that allowed for isolation of a CHO cell line that produced the fusion protein at high levels in serum free medium. Neurotrophins, such as BDNF, can be re-formulated to enable these molecules to cross the human BBB, and such fusion proteins represent a new class of human neurotherapeutics.     

Functional and molecular characterization of adenosine transport at the rat inner blood-retinal barrier

The purpose of the present study was to characterize the adenosine transport system(s) at the inner blood-retinal barrier (inner BRB). A conditionally immortalized rat retinal capillary endothelial cell line (TR-iBRB2), used as an in vitro model of the inner BRB, expresses equilibrative nucleoside transporter 1 (ENT1), ENT2, concentrative nucleoside transporter 2 (CNT2), and CNT3 mRNAs. TR-iBRB2 cells exhibited an Na⁺-independent and concentration-dependent [³H]adenosine uptake with a Michaelis-Menten constant of 28.5 μM and a maximum uptake rate of 814 pmol/(min mg protein). [³H]Adenosine uptake by TR-iBRB2 cells was strongly inhibited by 2 mM adenosine, inosine, uridine, and thymidine. On the other hand, this process was not inhibited by 100 nM nitrobenzylmercaptopurine riboside and dipyridamole. These uptake studies suggest that ENT2 is involved in [³H]adenosine uptake by TR-iBRB2 cells. Quantitative real-time PCR revealed that the expression of ENT2 mRNA is 5.5-fold greater than that of ENT1 mRNA. An in vivo study suggested that [³H]adenosine is transported from the blood to the retina and significantly inhibited by adenosine and thymidine. The results of this study show that ENT2 most likely mediates adenosine transport at the inner BRB and is expected to play an important role in regulating the adenosine concentration in the retina.     

Growth of brain microvessel endothelial cells on collagen gels: Applications to the study of blood-brain barrier physiology and CNS inflammation

Summary Brain microvessel endothelial cells (BMEC) exhibit the tendency to migrate through 3.0-vm pore semipermeable inserts and establish monolayers on both apical and basal filter surfaces. This can potentially lead to complications in accurately assessing a wide variety of physiologic parameters uniquely associated with these cells. To avoid this problem, we have explored growing BMEC on Transwell filters coated with hydrated collagen gels. BMEC seeded on such gels grow as a monolayer until confluency, but do not invade the subendothelial collagen matrix or the underlying support filter. Furthermore, BMEC grown in this manner exhibit biochemical, morphologic, and electrophysiologic properties reflective of the endothelial cells that comprise the blood-brain barrier in vivo. Although the collagen gel acts as an impenetrable barrier to BMEC, and thus ensures the growth of only a single layer of cells, it nevertheless can be infiltrated by monocytes that have been stimulated by a chemotaxin to undergo diapedesis. Thus, growing BMEC on collagen gel-coated Transwells has broad applications for the in vitro study of both blood-brain barrier physiology as well as the mechanisms underlying central nervous system inflammation.     

Spectroscopic and molecular docking investigation of polynucleotides and DNA binding affinity to Nile blue dye

We used UV-vis absorption spectroscopy, fluorescence spectrophotometry and molecular docking calculations to investigate intermolecular interaction between the cationic dye, Nile blue (NB), and synthetic polynucleotides, poly(A-T), poly(G-C) and calf thymus DNA (Ct-DNA) at physiological pH. Strong hypsochromic absorbance and fluorescence quenching were observed that showed strong binding of NB to these polynucleotides and DNA. The binding affinity values derived from maximum absorption of the spectra of NB bound to various polynucleotides and Ct-DNA concentrations suggests that NB exhibits greater binding affinity to poly(G-C) than to poly(A-T). The thermodynamic parameters suggested that hydrogen bonds and van der Waals forces might play a major role in the binding of NB to DNA. The molecular docking results suggested that NB was an intercalator of the stacked base pairs of Ct-DNA.     

Expression of histone and alkaline phosphatase genes in UMR 106-01 rat osteoblast-like cells exposed to the hoechst dye H33342

The fluorescent Dye H33342 (H342) is a bis-benzimidazole used for intravital fluorescent staining. In this report, we found that H342 completely abolished histone 2a mRNA but had no effect on alkaline phosphatase gene expression and protein synthesis in UMR 106-01 rat osteoblast-like cells. The complete loss of histone 2a mRNA occurred after only 20 min of treatment with H342. This effect is unlikely to be a result of inhibition of DNA synthesis, which was only partly suppressed. The mechanism of the action of H342 on histone 2a mRNA is presently unknown. © 1993 Wiley-Liss, Inc.     

Mapping intermolecular interactions and active site conformations: from human MMP-1 crystal structure to molecular dynamics free energy calculations

The zinc-dependent Matrix Metalloproteinases (MMPs) found within the extracellular matrix (ECM) of vertebrates are linked to pathological processes such as arthritis, skin ulceration and cancer. Although a general backbone proteolytic mechanism is understood, crystallographic data continue to suggest an active site that is too narrow to encompass the respective substrate. We present a fully parameterised Molecular Dynamics (MD) study of the structural properties of an MMP-1-collagen crystallographic structure (Protein Data Bank – 4AUO), followed by an exploration of the free energy surface of a collagen polypeptide chain entering the active site, using a combined meta-dynamics and umbrella sampling (MDUS) approach. We conclude that the interactions between MMP-1 and the collagen substrate are in good agreement with a number of experimental studies. As such, our unrestrained MD simulations and our MDUS results, which indicate an energetic barrier for a local uncoiling and insertion event, can inform future investigations of the collagen-peptide non-bonded association steps with the active site prior to proteolytic mechanisms. The elucidation of such free energy barriers provides a better understanding of the role of the enzyme in the ECM and is important in the design of future MMP inhibitors.     

Sensitivity of the aggregation behaviour of asphaltenes to molecular weight and structure using molecular dynamics

Asphaltenes are heavy crude oil compounds, defined as soluble in toluene and precipitating in alkanes. To understand the relation between asphaltene structure and aggregation, we perform equilibrium molecular dynamics with Large-scale Atomic and Molecular Massively Parallel Software (LAMMPS), using the atomistic force field PCFF+ in the MedeA® environment. The following three molecular models are considered: the continental model (1350 g/mol) that has a large polyaromatic core and long alkyl chains, the island model (780 g/mol) that has a smaller polyaromatic unit and shorter chains and the archipelago model (1350 g/mol) that has three polyaromatic nuclei bridged with alkyl chains. The aggregation in a given solvent is monitored by visualising solvent-free configurations over 15 ns trajectories at 350 K. Nanoaggregates are characterised by stacked polyaromatic units separated by 0.33–0.4 nm. Irreversible aggregation is found with the continental model in both solvents. Aggregation of the island model is significant in n-heptane and low in toluene. The archipelago model does not aggregate significantly. Our results confirm that the island model is a reasonable average model of asphaltenes [Headen TF, Boek ES, Skipper NT. Energy Fuels 2009;23:1220–1229]. The open structure of nanoaggregates and the limited number of stacked molecules are also in agreement with previous interpretations of experimental data [Fenistein D. et al. Langmuir 1998;14:1013–1020].