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The permeability–selectivity trade‐off of membrane is a major challenge limiting the development of pervaporation (PV) technology. Rational design of high‐performance mixed matrix membranes (MMMs) has the potential to break off the trade‐off. Herein, a solvent‐assisted linker exchange‐based strategy is reported to introduce fluoroalkyl into metal–organic framework‐808 (MOF‐808). The pore size of fluorinated MOF‐808 can be adjusted with fluoroalkyl of different chain length (like trifluoromethyl and pentafluoropropyl). Then, the fluorinated MOF‐808/polyether block amide (PEBA) MMMs are prepared for the PV of n‐butanol/water. Compared with pristine PEBA membrane, 20 wt% 3F‐MOF‐808(P)/PEBA MMMs (3F = ‐CF3 group; P = postmodification method) exhibit 69% increase in permeation flux and 33% increase in separation factor in the PV of 2.5 wt% n‐butanol aqueous solutions at 70 °C. Based on Grand Canonical Monte Carlo and molecular dynamics simulations, fluorinated MOF‐808 shows better butanol affinity (pull effect) and stronger water repulsion ability (push effect). And the "push–pull effect" between fluorinated MOF‐808 with butanol/water is helpful to enhance the PV performance of MMMs. The application of "push–pull effect" provides a new strategy for the rational design of high‐performance MMMs, which is of great significance for the in‐depth research and application of PV technology. [ABSTRACT FROM AUTHOR]

The influenza BM2 transmembrane domain (BM2TM), an acid-activated proton channel, is an attractive antiviral target due to its essential roles during influenza virus replication, whereas no effective inhibitors have been reported for BM2. In this study, we draw inspiration from the properties of cyclodextrins (CDs) and hypothesize that CDs of appropriate sizes may possess the potential to act as inhibitors of the B M 2 T M proton channel. To explore this possibility, molecular dynamics simulations were employed to assess their inhibitory capabilities. Our findings reveal that CD4, CD5, and CD6 are capable of binding to the B M 2 T M proton channel, resulting in disrupted water networks and reduced hydrogen bond occupancy between H19 and the solvent within the B M 2 T M channel necessary for proton conduction. Notably, CD4 completely obstructs the B M 2 T M water channel. Based on these observations, we propose that CD4, CD5, and CD6 individually contribute to diminishing the proton transfer efficiency of the BM2 protein, and CD4 demonstrates promising potential as an inhibitor for the BM2 proton channel. [ABSTRACT FROM AUTHOR]

Inhibition of the Embryonic Ectoderm Development (EED) subunit in Polycomb Repressive Complex 2 (PRC2) can inhibit tumor growth. In this paper, we selected six experimentally designed EED competitive Inhibitors of the triazolopyrimidine derivatives class. We investigated the difference in the binding mode of the natural substrate to the Inhibitors and the effects of differences in the parent nuclei, heads, and tails of the Inhibitors on the inhibitory capacity. The results showed that the binding free energy of this class of Inhibitors was close to or lower compared to the natural substrate, providing an energetic basis for competitive inhibition. For the Inhibitors, the presence of a strong negatively charged group at the 6-position of the parent nucleus or the 8′-position of the head would make the hydrogen atom on the head imino group prone to flip, resulting in the vertical movement of the parent nucleus, which significantly decreased the inhibitory ability. When the 6-position of the parent nucleus was a nonpolar group, the parent nucleus would move horizontally, slightly decreasing the inhibitory ability. When the 8′-position of the head was methylene, it formed an intramolecular hydrophobic interaction with the benzene ring on the tail, resulting in a significant increase in inhibition ability. [ABSTRACT FROM AUTHOR]

Mechanical responses of nanoporous Cu samples under various loading conditions are investigated by molecular dynamics simulations. Effects of loading mode, initial void size, temperature, and void distribution are analyzed. The simulations show that the collapse time under uniaxial compression is about three times that under triaxial compression, and the collapse rate increases as the temperature rises. Dislocation nucleation is found to stimulate the collapse of void. For samples with a single void, the final dislocation density under triaxial compression is lower than that under uniaxial compression, which is due to that the dislocation accumulation rate greatly slows down after the void is fully collapsed. For samples with multiple voids, the dislocation accumulation rate under triaxial compression is much faster than that under uniaxial compression, resulting in higher dislocation density under triaxial compression. Irrespective of the initial void size, the evolutions of compression stress and void volume fraction remain invariant when the initial void volume fraction is fixed; however, the dislocation density decreases as the initial void radius increases. [ABSTRACT FROM AUTHOR]

E. coli thioesterase 'TesA is an important enzyme in fatty acid production. Medium-chain fatty acids (MCFAs, C6-C10) are of great interest due to their similar physicochemical properties to petroleum-based oleo-chemicals. It has been shown that wild-type 'TesA had better selectivity for long-chain acyl substrates (≥C16), while the two mutants 'TesAE142D/Y145G and 'TesAM141L/E142D/Y145G had better selectivity for medium-chain acyl substrates. However, it is difficult to obtain the selectivity mechanism of substrates for proteins by traditional experimental methods. In this study, in order to obtain more MCFAs, we analyzed the binding mode of proteins ('TesA, 'TesAE142D/Y145G and 'TesAM141L/E142D/Y145G) and substrates (C16/C8-N-acetylcysteamine analogs, C16/C8-SNAC), the key residues and catalytic mechanisms through molecular docking, molecular dynamics simulations and the molecular mechanics Poisson–Boltzmann surface area (MM/PBSA). The results showed that several main residues related to catalysis, including Ser10, Asn73 and His157, had a strong hydrogen bond interaction with the substrates. The mutant region (Met141-Tyr146) and loop107–113 were mainly dominated by Van der Waals contributions to the substrates. For C16-SNAC, except for 'TesAM141L/E142D/Y145G with large conformational changes, there were strong interactions at both head and tail ends that distorted the substrate into a more favorable high-energy conformation for the catalytic reaction. For C8-SNAC, the head and tail found it difficult to bind to the enzyme at the same time due to insufficient chain length, which made the substrate binding sites more variable, so 'TesAM141L/E142D/Y145G with better binding sites had the strongest activity, and 'TesA had the weakest activity, conversely. In short, the matching substrate chain and binding pocket length are the key factors affecting selectivity. This will be helpful for the further improvement of thioesterases. [ABSTRACT FROM AUTHOR]

Adhesion G-protein-coupled receptors (aGPCRs)—a major family of GPCRs—play critical roles in the regulation of tissue development and cancer progression. The orphan receptor GPR97, activated by glucocorticoid stress hormones, is a prototypical aGPCR. Although it has been established that the palmitoylation of the C-terminal Go protein is essential for Go's efficient engagement with the active GPR97, the detailed allosteric mechanism remains to be clarified. Hence, we performed extensive large-scale molecular dynamics (MD) simulations of the GPR97−Go complex in the presence or absence of Go palmitoylation. The conformational landscapes analyzed by Markov state models revealed that the overall conformation of GPR97 is preferred to be fully active when interacting with palmitoylated Go protein. Structural and energetic analyses indicated that the palmitoylation of Go can allosterically stabilize the critical residues in the ligand-binding pocket of GPR97 and increase the affinity of the ligand for GPR97. Furthermore, the community network analysis suggests that the palmitoylation of Go not only allosterically strengthens the internal interactions between Gαo and Gβγ, but also enhances the coupling between Go and GPR97. Our study provides mechanistic insights into the regulation of aGPCRs via post-translational modifications of the Go protein, and offers guidance for future drug design of aGPCRs. [ABSTRACT FROM AUTHOR]

The 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) is considered as the most promising energetic materials (EMs) in terms of its detonation performance. Nonetheless, its applications are limited due to high sensitivity and low phase stability. Thermal decomposition behavior especially for the initial reaction pathway determines its reactivity and sensitivity. An in-depth discernment of the innate decomposition pathways of CL-20 would facilitate the precision tailoring and augmentation of its performance. The thermal behavior and decomposition mechanisms of CL-20 are largely dependent on the experimental conditions and chemical environments. In this brief review, the effects of those factors on the thermal decomposition mechanisms of CL-20 are summarized from both theoretical and experimental perspectives. In particular, the interaction mechanisms between CL-20 and the other commonly used energetic compounds are simultaneously elucidated. • Environmental conditions and contact materials influence the thermal decomposition mechanism of CL-20. • High temperatures can weaken the influence of physical factors on the decomposition of CL-20. • The influence of contact materials on the decomposition mechanism of CL-20 varies depending on the material used. • Need to strengthen theoretical research on the decomposition mechanism of CL-20 under chemical environments. [ABSTRACT FROM AUTHOR]

Piceatannol (PIC) and epigallocatechin gallate (EGCG) are polyphenolic compounds with applications in the treatment of various diseases such as cancer, but their stability is poor. β-lactoglobulin (β-LG) is a natural carrier that provides a protective effect to small molecule compounds and thus improves their stability. To elucidate the mechanism of action of EGCG, PIC, and palmitate (PLM) in binding to β-LG individually and jointly, this study applied molecular docking and molecular dynamics simulations combined with in-depth analyses including noncovalent interaction (NCI) and binding free energy to investigate the binding characteristics between β-LG and compounds of PIC, EGCG, and PLM. Simulations on the binary complexes of β-LG + PIC, β-LG + EGCG, and β-LG + PLM and ternary complexes of (β-LG + PLM) + PIC, (β-LG + PLM) + EGCG, β-LG + PIC) + EGCG, and (β-LG + EGCG) + PIC were performed for comparison and characterizing the interactions between binding compounds. The results demonstrated that the co-bound PIC and EGCG showed non-beneficial effects on each other. However, the centrally located PLM was revealed to be able to adjust the binding conformation of PIC, which led to the increase in binding affinity with β-LG, thus showing a synergistic effect on the co-bound PIC. The current study of β-LG co-encapsulated PLM and PIC provides a theoretical basis and research suggestions for improving the stability of polyphenols. [ABSTRACT FROM AUTHOR]

• The { 11 2 ¯ 1 } twin embryo is composed of a group of pyramidal stacking faults (PSFs) with 6 d { 11 2 ¯ 1 } or 8 d { 11 2 ¯ 1 } caused by successive slip of partial dislocations with the Burgers vector of 1 36 < 11 2 ¯ 6 ¯ > M . • The growth of { 11 2 ¯ 1 } twin can be carried out by the slip of twinning dislocations (TDs) b ⇀ 1 = 1 6 (4 γ 2 + 1) < 1 ¯ 1 ¯ 26 > ± 1 2 < 1 1 ¯ 00 >. • The interfacial structures of { 11 2 ¯ 1 } twins have the terraced character with short coherent (11 2 ¯ 2)||(11 2 ¯ 0) facets and coherent TB segments, and (0001)||(11 2 ¯ 4) facets. • The { 11 2 ¯ 2 }-{ 11 2 ¯ 1 } double twin structure can form through the dissociation of the TD b ⇀ 1 (11 2 ¯ 2) at the { 11 2 ¯ 2 } twin tip or by the interaction between a basal < a > dislocation and a { 11 2 ¯ 2 } twin boundary (TB). • The coherent twin interfaces can form at their intersected interfaces after formation of { 11 2 ¯ 2 }-{ 11 2 ¯ 1 } double twin structure. The { 11 2 ¯ 1 } twinning and { 11 2 ¯ 2 }-{ 11 2 ¯ 1 } double twinning mechanisms in pure Ti are systematically investigated using molecular dynamics (MD) simulations. MD simulation results indicate that a { 11 2 ¯ 1 } twin embryo is composed of a group of pyramidal stacking faults (PSFs) with 6 d { 11 2 ¯ 1 } or 8 d { 11 2 ¯ 1 } , caused by the successive slip of partial dislocations with the Burgers vector of 1 36 〈 11 2 ¯ 6 ¯ 〉 M. The migration of { 11 2 ¯ 1 } twin boundaries (TBs) is mainly carried out by the slip of twinning dislocations (TDs) b ⇀ 1 = 1 6 (4 γ 2 + 1) < 1 ¯ 1 ¯ 26 > ± 1 2 < 1 1 ¯ 00 >. Two { 11 2 ¯ 2 }-{ 11 2 ¯ 1 } double twinning mechanisms are discovered. One is that a { 11 2 ¯ 1 } twin forms and grows at the { 11 2 ¯ 2 } twin tip through the dissociation of the TD b ⇀ 1 (11 2 ¯ 2) at the { 11 2 ¯ 2 } twin tip, forming the { 11 2 ¯ 2 }-{ 11 2 ¯ 1 } double twin structure. The other is that a basal < a > T dislocation interacts with a { 11 2 ¯ 2 } TB, forming a twin embryo composing of a group of PSF with the 6 d { 11 2 ¯ 1 ¯ } and leaving a step at the { 11 2 ¯ 2 } TB, eventually forming the { 11 2 ¯ 2 }-{ 11 2 ¯ 1 } double twin structure. The interfacial structures of { 11 2 ¯ 1 } twins have the terraced character with short coherent (11 2 ¯ 2)||(11 2 ¯ 0) facets and coherent twin boundary (CTB) segments. In addition, (0001)||(11 2 ¯ 4) facets with a disclination dipoles feature can form at twin tips. The coherent twin interfaces form at their intersected interfaces during the { 11 2 ¯ 2 }-{ 11 2 ¯ 1 } double twinning process. Our present findings may provide clues for designing Ti alloys with excellent strength–ductility properties through obtaining a high-volume fraction of coherent interfaces in terms of { 11 2 ¯ 2 }-{ 11 2 ¯ 1 } double twins. [Display omitted] [ABSTRACT FROM AUTHOR]

A Riemannian stochastic representation of model uncertainties in molecular dynamics is proposed. The approach relies on a reduced-order model, the projection basis of which is randomized on a subset of the Stiefel manifold characterized by a set of linear constraints defining, e.g. , Dirichlet boundary conditions in the physical space. We first show that these constraints are, indeed, preserved through Riemannian pushforward and pullback actions to, and from, the tangent space to the manifold at any admissible point. This fundamental property is subsequently exploited to derive a probabilistic model that leverages the multimodel nature of the atomistic setting. The proposed formulation offers several advantages, including a simple and interpretable low-dimensional parameterization, the ability to constraint the Fréchet mean on the manifold, and ease of implementation and propagation. The relevance of the proposed modeling framework is finally demonstrated on various applications including multiscale simulations on graphene-based systems. [ABSTRACT FROM AUTHOR]

The two-dimensional energetic polymer triaminoguanidine–glyoxal (TAGP) has been used in modification of EMs to formation of various hybrid materials for higher density and better stability due to its excellent capability to desensitize high energetic crystals without any energy loss. In this paper, theoretical calculations based on ReaxFF-MD were performed to demonstrate the thermal decomposition mechanisms of TAGP, which has been further proved by experimental results from Pyro-GC/MS analysis. The results show that there are three dominant pathways for the initial decomposition of TAGP, i.e. , the breakage of C-N bond with production of C 2 H 3 ON 2 (most likely to happen), the scission of N-N bond with release of C 2 H 2 ON, and the rupture of N-N bond accompanied with the proton transfer to release C 2 H 3 ON. Therefore, the C 2 H 3 ON 2 , C 2 H 2 ON and C 2 H 3 ON are the dominant initial decomposition products of TAGP, which may gradually transform to the final gaseous products. The experimental results confirmed the presences of these substances. The major final gaseous products of TAGP include N 2 , H 2 , H 2 O, NH 3 , NH 4 , NH 2 , N 2 H, N 2 H 2 , HCN and CO 2 , among which the concentration of N 2 is the highest, relatively higher than H 2 , H 2 O and NH 3. Besides, the initial decomposition rate of TAGP largely depends on its MW. The activation energies for formation of C 2 H 3 ON 2 and N 2 under isothermal conditions has been obtained to further illustrate the effect of MW on the decomposition rate. • Three types of typical TAGP structural models have been constructed according to the measured molecular weights. • The detailed decomposition mechanisms of TAGP have been proposed. • Their final thermolysis products have been mutually confirmed by ReaxFF-MD simulations and Pyro-GC/MS experiments. [ABSTRACT FROM AUTHOR]

Droplets impinging on solid surfaces is a common phenomenon. However, the motion of surfaces remarkably influences the dynamical behaviors of droplets, and related research is scarce. Dynamical behaviors of water nanodroplets impinging on translation and vibrating solid copper surfaces were investigated via molecular dynamics (MD) simulation. The dynamical characteristics of water nanodroplets with various Weber numbers were studied at five translation velocities, four vibration amplitudes, and five vibration periods of the surface. The results show that when water nanodroplets impinge on translation surfaces, water molecules not only move along the surfaces but also rotate around the centroid of the water nanodroplet at the relative sliding stage. Water nanodroplets spread twice in the direction perpendicular to the relative sliding under a higher surface translation velocity. Additionally, a formula for water nanodroplets velocity in the translation direction was developed. Water nanodroplets with a larger Weber number experience a heavier friction force. For cases wherein water nanodroplets impinge on vibration surfaces, the increase in amplitudes impedes the spread of water nanodroplets, while the vibration periods promote it. Moreover, the short-period vibration makes water nanodroplets bounce off the surface. [ABSTRACT FROM AUTHOR]

The overexpression of p21-activated kinase 4 (PAK4) is associated with a variety of cancers. In this paper, the binding modes and inhibitory mechanisms of four 7H-pyrrolo[2,3-d]pyrimidine competitive inhibitors of PAK4 were investigated at the molecular level, mainly using molecular dynamics simulations and binding free energy calculations. The results show that the inhibitors had strong interactions with the hinge region, the β-sheets, and the residues with charged side chains around the 4-substituent. The terminal amino group of the inhibitor 5n was different from the other three, which could cause the enhancement of hydrogen bonds or electrostatic interactions formed with the surrounding residues. Thus, inhibitor 5n had the strongest inhibition capacity. The different halogen atoms on the 2-substituents of the inhibitors 5h, 5g, and 5e caused differences in the positions of the 2-benzene rings and affected the interactions of the hinge region. It also affected to some extent the orientations of the 4-imino groups and consequently their affinities for the surrounding charged residues. The combined results lead to the weakest inhibitory capacity of inhibitor 5e. [ABSTRACT FROM AUTHOR]

Monoacylglycerol lipase (MAGL) can regulate the endocannabinoid system and thus becomes a target of antidepressant drugs. In this paper, molecular docking and molecular dynamics simulations, combined with binding free energy calculation, were employed to investigate the inhibitory mechanism and binding modes of four aryl formyl piperidine derivative inhibitors with different 1-substituents to MAGL. The results showed that in the four systems, the main four regions where the enzyme bound to the inhibitor included around the head aromatic ring, the head carbonyl oxygen, the tail amide bond, and the tail benzene ring. The significant conformational changes in the more flexible lid domain of the enzyme were caused by 1-substituted group differences of inhibitors and resulted in different degrees of flipping in the tail of the inhibitor. The flipping led to a different direction of the tail amide bond and made a greater variation in its interaction with some of the charged residues in the enzyme, which further contributed to a different swing of the tail benzene ring. If the swing is large enough, it can weaken the binding strength of the head carbonyl oxygen to its nearby residues, and even the whole inhibitor with the enzyme so that the inhibition decreases. [ABSTRACT FROM AUTHOR]

CH4 can be separated from low-concentration coal bed methane (LCCBM) by using the hydrate-based gas separation (HBGS) method. To study the contribution of different cyclic organic compounds to the separation of CH4 in LCCBM, an LCCBM hydrate model was constructed. Based on the Monte Carlo and molecular dynamics theory, we simulated the effect of three cyclic organic compounds—cyclopentane (CP), cyclopentanone (CP-one), and cyclopentanol (CP-ol)—on the stability of the LCCBM hydrate at P = 2 MPa, various temperatures, and discussed the structural stability of the hydrate in depth in terms of final snapshots, radial distribution function, mean square displacement, diffusion coefficient, and potential energy change. The results showed that for the CH4-N2 LCCMM gas mixture, CP showed the best facilitation effect compared to the other two cyclic compounds by maintaining the stability of the LCCBM hydrate well at T = 293 K. The promotion effect of CP-one is between CP and CP-ol, and when the temperature increases to T = 293 K, the oxygen atoms in the water molecule can maintain the essential stability of the hydrate structure, although the orderliness decreases significantly. Moreover, the structure of the hydrate model containing CP-ol is destroyed at T = 293 K, and the eventual escape of CH4 and N2 molecules in solution occurs as bubbles. The research results are important for further exploration of the mechanism of action of cyclic promoter molecules with LCCBM hydrate molecules and promoter preferences. [ABSTRACT FROM AUTHOR]

[Display omitted] • It shows a strong interaction between SCMC and metal surfaces according to the adsorption configuration and binding energy. • The SCMC gets close to the different metal surfaces in water environment as well as the anhydrous conditions. • The interaction energy decreases from SCMC and the metal surfaces compared to no water environment. • The adsorption energy between SCMC and the metal surfaces increases with the increasing polymerization degree of SCMC. Sodium carboxymethyl cellulose (SCMC) is an effective corrosion inhibitor that provides good protection to metal surfaces. This study investigates the corrosion inhibition properties of SCMC on Fe, Cu, and Al using molecular dynamics simulations. The effects of the adsorption configuration, interaction energy of SCMC on different metal surfaces, and the degree of polymerization change of SCMC molecules were analyzed. The results show that under anhydrous conditions, the adsorption energy between the SCMC and the metal surface increases with its degree of polymerization. The SCMC also gets close to the different metal surfaces, and the carboxyl oxygen atoms in the molecular chain of SCMC are mainly distributed at a distance of about 2.9 Å from the metal surface. It illustrates a strong interaction between SCMC and metal surfaces, and the SCMC breaks free from the water molecules and eventually still adsorbs to the metal surface in water environment, but the adsorption energy is reduced by the water environment. [ABSTRACT FROM AUTHOR]

[Display omitted] • Presenting an atomic-scale tribological visualization method to assess whether graphene coatings enhance the tribomechanical properties of substrates. • Atomic force and contact deformation analysis show that the evolution of friction behavior is due to graphene coatings overlaid on different substrates. • Graphene coatings on hard and soft substrates lead to different critical loads. • Enhanced toughness of soft substrates by multilayer graphene. As a two-dimensional material, graphene film is a good solid lubricant candidate for improving the tribomechanical performance of micro-and nano-electromechanical systems. Graphene has a significant impact on protecting the top layer of a substrate from wear and reducing friction. However, the frictional behavior has been found to vary when coating graphene onto different substrates. In the present study, using molecular dynamics (MD) simulations, graphene was deposited as a monolayer coating on the substrate sliding against the diamond tip, which revealed not only significant improvement in tribological behavior by reducing both friction and contact deformation volume, but also notably demonstrated the difference between hard and soft substrate coating with graphene. Under 58.5nN loading, the optimal antifriction effect of graphene coating on Au substrate was 94.2%, with a higher friction indicating a greater indentation depth and greater contact deformation. The contact deformation volume can be used as a standard to measure the surface friction of graphene. Unlike hard Si substrates, monolayer graphene coatings are prone to rupture at 200 nN loads. At low loads, the single graphene coating has the best anti-friction effect on the soft gold substrate, and at higher loads, the graphene on the hard silicon substrate is not prone to rupture, providing continuous and stable lubrication. The study also revealed a tunable toughening mechanism of graphene layers. The mechanism entails a reduction in the volume of substrate contact deformation with the progressive addition of graphene layers. This finding has the potential to enhance the tribological performance of the graphene-coated substrate. [ABSTRACT FROM AUTHOR]

As a new type of pollutants, nanoplastics (NPs), which are easily ingested by humans from food wraps, salt, drinking water, have been widely detected in various water environments, and are a threat to human health. It is therefore urgent to develop an efficient method to remove NPs from the diet or relief its harm. In the present study, the possibility of a well-known human probiotic, lactic acid bacteria (LAB), was evaluated to remove NPs from food as an absorbent. The results indicated that LAB from infant feces could efficiently absorb three types NPs, i.e. polypropylene (PP), polyethylene (PE), and polyvinyl chloride (PVC) with the adsorption rates of PP > PE > PVC (PP 78.57%, PE 71.59%, PVC 66.57%) and the Nile red-stained NPs being aggregated on the surfaces of Lactobacillus cells. The smaller the particle size, the stronger the ability of NP adsorption on the cell surface. The hydrophobicity of NPs and bacterial cells affected the adsorption process. The measurement of adsorption rates of different cell components indicated that the overall adsorption effect of cell was better than that of individual cell component. The results of molecular dynamics analysis revealed that adsorption was mainly caused by electrostatic interactions, van der Waals forces, and hydrogen bonds. The hydrophobic interaction was also involved in adsorption process. Overall, this research may provide new information for developing new strategies for NPs removal in intestinal environment. [Display omitted] • Lactic acid bacteria from infant feces could efficiently absorb nanoplastics. • The Nile red-stained nanoplastics were aggregated on the surfaces of bacterial cells. • The hydrophobic forces were involved in the nanoplastics adsorption. • The overall adsorption effect of cell was better than that of single cell component. • The adsorption forces were H-bonds, electrostatic and van der Waals forces. [ABSTRACT FROM AUTHOR]