Experimental Molecular Dynamics Research Articles

Study of wetting promotion mechanism of Pb/Cu interface assisted by ultrasonic vibration from molecular dynamics simulation and experiments

In the paper, the molecular dynamics method was used to study the wetting promotion mechanism of liquid Pb/solid Cu system under ultrasonic vibration, which provided theoretical guidance for the application of ultrasonic wetting. The result showed that both ultrasound and temperature increase could improve the wettability of the system by promoting the dissolution and diffusion of the solid-liquid interface. However, ultrasound had a more obvious promotion effect. At 900K, the contact angle without ultrasound was 22.3°, while the contact angle with ultrasound was reduced to 0°, and the system was completely wetted. In addition, it was found that ultrasonic frequency had a significant effect on wettability. The 250 GHz ultrasonic vibration had an obvious effect on the wetting, but there were a large number of Cu atoms dissolved at the edge of the droplet, which hindered the spreading of the droplet, while the 25 GHz ultrasonic frequency only promoted the spreading of the droplet. In addition, experiment at different temperatures confirmed that ultrasonic vibration improved the wettability of the system. The wetting promotion mechanism of ultrasonic was that ultrasonic vibration caused the system to generate tension and pressure at the solid-liquid interface, which promoted the spreading of droplet and the diffusion of interface atoms, and reduced the solid-liquid interface energy and equilibrium contact angle.

Investigating the Wear Resistance of 18Ni300 Steel Reinforced by Nanostructured WC Particles Using Molecular Dynamics Simulations and Experiments

Investigating the Wear Resistance of 18Ni300 Steel Reinforced by Nanostructured WC Particles Using Molecular Dynamics Simulations and Experiments

Directional transport and coalescence behavior on Titanium-Tantalum alloy surface: Insights from experiment and molecular dynamics simulation

Friction and wear of artificial joints are severe problems. By designing a structure for directional transporting lubricant onto the Ti-Ta alloy surface, the friction or wear can be effectively reduced. Herein, molecular dynamics (MD) simulation and experiment were employed to study the directional transport and coalescence behavior of droplets on wedge-shape structure Ti-5Ta (wt%) alloy surface. Results show that water droplets can be continuously transported. Moreover, the experimental results of static and dynamic contact angle measurement show that the experiment agrees well with the MD simulation. Finally, the anti-gravity directional transport was achieved on a tilting Ti-5Ta (wt%) alloy surface. This work provides insights for reducing friction and extending service life of artificial joints in the medical field.

Controlling thermal noise in phase-field simulation for nucleation during isothermal solidification of a pure metal

It is currently challenging to quantitatively describe the nucleation behavior using the phase-field model because it depends on the computational grid size. In this study, the grid size dependence of nucleation behavior during isothermal solidification in pure Fe was investigated by changing the magnitude of thermal noise inducing the nucleation. To remove such dependence, a neural network was utilized to compute the magnitude of thermal noise needed to describe the desired nucleation rate for a given grid size and degree of undercooling. It was found that the nucleation rate can be controlled using the present approach, and the nucleation rates in pure Fe obtained by molecular dynamics simulations and experiments could be accurately reproduced.

Surface morphology and carbon structure effects on sputtering: Bridging scales between molecular dynamics simulations and experiments

Experiments report large scatter in the sputtering yield of carbon materials under the bombardment of low-energy noble gas ions. Here, we conduct scale-bridging molecular dynamics (MD) simulations on the xenon bombardment of carbon substrates across ion energies of 75 eV to 2 keV, and at ion incidence angles of 0°–75°, to resolve uncertainties in the sputtering data. Results show rapid amorphization of the carbon subsurface with ion bombardment, but the structural characteristics (sp/sp2/sp3 bond proportion, atomic density) eventually plateau once steady-state sputtering is achieved. In addition, we obtain virtually indistinguishable “steady-state” amorphous structures across the range of ion energies and ion incidence angles, as well as for several different carbon structures, which suggests that the steady-state sputtering yield data is independent of the initial carbon structure and prior sputtering history. By accounting for changes in the local incidence angle, surface shielding, and redeposition of the sputterants associated with surface morphology effects, we demonstrate that the sputtering predictions from MD are in perfect agreement with prior experiments across the range of ion energies and incidence angles. Using a Bayesian approach based on the MD data, we calibrate the parameters of a semi-empirical sputtering model for different surface morphologies.

Molecular Dynamic Simulations and Experiments Study on the Mechanical Properties of HTPE/PEG Interpenetrating Polymer Network (IPN) Binders.

The mechanical properties of HTPE/PEG interpenetrating polymer network (IPN) binders were systemically studied with molecular dynamics (MDs) simulations and experiments. In this study, an algorithm was used to construct the crosslinking interpenetrating polymer network models and then the mechanical behaviors of Hydroxyl-terminated polyethylene glycol-tetrahydrofuran co-polyether/poly ethylene glycol (HTPE/PEG) IPN models were analyzed at a molecular scale. Firstly, glass transition temperatures (Tg), mean square displacement (MSD) and mechanical properties of IPN crosslinked model simulations showed that better thermomechanical parameters appeared at low temperatures, which were in good agreement with the experimental methods, including dynamic mechanical analysis and uniaxial tensile. Then bond-length distribution was performed to verify the crosslinked structures between prepolymers and curing agents. FTIR-ATR spectra analysis of four IPN binder specimens also gave a convictive result to the special interpenetrating polymer network of polyether polyurethane binders. Cohesive energy density and friction-free volume explained how the micro-structures of IPN crosslinked models and the force of inter-molecule chains affected the mechanical behaviors of the HTPE/PEG polyurethane matrix. Lastly, the morphology of IPN binder specimen tensile fracture indicated the mechanism at different temperatures. These studies were helpful in understanding the mechanical properties of HTPE/PEG interpenetrating polymer network binders and provide molecular insight into mechanisms of mechanical behaviors, which would guide the property improvement of HTPE propellant.

Microstructure and thermal properties of NaCl–ZnCl2 molten salt by molecular dynamics simulation and experiment

Zn−based chloride molten salts have been candidate heat transfer and storage media in solar thermal power attributed to excellent thermal properties and high thermal stability, while associated thermal properties at high temperature are still insufficient in research. In this work, microstructure and thermal properties of NaCl–ZnCl 2 molten salt have been investigated by molecular dynamics simulation based on Born−Mayer−Huggins potential and experimental measurement. Encouragingly, the trends of all properties from simulation are consistent with experimental data, and the errors are 6.97% in density and 7.42% in specific heat, respectively. As temperature increases, the distance between ion clusters centers on cations increases and the internal of ion clusters shrinks, thus density and viscosity decrease with the whole structure of NaCl–ZnCl 2 becoming looser, and thermal conductivity decreases because smaller Zn–Cl distance in [ZnCl n ] structure causes shorter phonon mean free path and larger thermal resistance. As content of ZnCl 2 decreases, density, specific heat capacity and viscosity decrease with the whole structure becoming looser, but thermal conductivity increases due to larger Zn–Cl distance. Besides, the correlation equations for properties−temperature−composition of NaCl–ZnCl 2 (0–100 mol. % ZnCl 2 , 578 K–1073 K) have been further identified for its utilization in advanced thermal storage systems. • NaCl–ZnCl 2 has been studied by molecular dynamics simulation and experiment. • Ion clusters center on cations and stable network structure [ZnCl n ] (n = 5–6) forms. • Density and viscosity decrease as temperature rising or content of ZnCl 2 dropping. • Thermal conductivity drops for shorter Zn–Cl distance and phonon mean free path. • Correlations for properties-temperature-composition of NaCl–ZnCl 2 are identified.

Machine learning coarse-grained models of dissolutive wetting: a droplet on soluble surfaces.

Dissolutive wetting is not only a key problem in application fields such as energy, medicine, micro-devices and etc., but also a frontier issue of academic research. As an important tool for exploring the micro-mechanisms of dissolutive wetting, molecular dynamics simulations are limited by simulation scale and force field parameters. Thus, artificial intelligence is introduced into the multi-scale simulation framework to tackle such challenges. By combining density functional theory, molecular dynamics simulations and experiments, we obtain a coarse-grained model of the glucose-water dissolution pair. Furthermore, the structure of the solid molecules and the hydration shell near the solute particles are calculated by quantum mechanics/molecular mechanics to verify the accuracy of the model. Finally, the applicability of the coarse-grained model in dissolutive wetting is proven by experimental results. We believe our machine learning method not only lays a foundation for exploring the micro-mechanisms of dissolutive wetting, but also provides a general approach for obtaining the force field parameters of different systems.

Lipid oxidation controls peptide self-assembly near membranes through a surface attraction mechanism.

The self-assembly of peptides into supramolecular structures has been linked to neurodegenerative diseases but has also been observed in functional roles. Peptides are physiologically exposed to crowded environments of biomacromolecules, and particularly cellular membrane lipids. Previous research has shown that membranes can both accelerate and inhibit peptide self-assembly. Here, we studied the impact of membrane models that mimic cellular oxidative stress and compared this to mammalian and bacterial membranes. Using molecular dynamics simulations and experiments, we propose a model that explains how changes in peptide-membrane binding, electrostatics, and peptide secondary structure stabilization determine the nature of peptide self-assembly. We explored the influence of zwitterionic (POPC), anionic (POPG) and oxidized (PazePC) phospholipids, as well as cholesterol, and mixtures thereof, on the self-assembly kinetics of the amyloid β (1-40) peptide (Aβ40), linked to Alzheimer's disease, and the amyloid-forming antimicrobial peptide uperin 3.5 (U3.5). We show that the presence of an oxidized lipid had similar effects on peptide self-assembly as the bacterial mimetic membrane. While Aβ40 fibril formation was accelerated, U3.5 aggregation was inhibited by the same lipids at the same peptide-to-lipid ratio. We attribute these findings and peptide-specific effects to differences in peptide-membrane adsorption with U3.5 being more strongly bound to the membrane surface and stabilized in an α-helical conformation compared to Aβ40. Different peptide-to-lipid ratios resulted in different effects. We found that electrostatic interactions are a primary driving force for peptide-membrane interaction, enabling us to propose a model for predicting how cellular changes might impact peptide self-assembly in vivo.

Influence of conversion on dielectric constant of Dicyandiamide cured epoxy resin:a molecular dynamic simulation and experiment study

In this study, molecular dynamic simulation and experiment study are combined to explore the main control factors of dielectric constant of Dicyandiamide cured epoxy resin. The density and glass transition temperature obtained by experiment and simulation were compared to verify the rationality of simulation models. Then dielectric constant was calculated by dipole fluctuation formula, here motion mobility, polarity, and free volume were employed to interpret the influence mechanism of conversion on dielectric constant. Results indicate that before gelation the dielectric constant is controlled by the content of unreacted monomers especially dicyandiamide, and after gelation it is dominated by the segmental mobility, hydroxyl group density and free volume, where the influence of segmental mobility is more significant than that of free volume and hydroxyl group density.

Formulation and Skin Permeation of Active-Loaded Lipid Nanoparticles: Evaluation and Screening by Synergizing Molecular Dynamics Simulations and Experiments.

Encapsulation into nanoparticles (NPs) is a potential method to deliver pharmaceutical/cosmetic actives deep into the skin. However, understanding the NP formulations and underlying mechanism of active delivery to skin has scarcely been studied. We report a simulation platform that screens, evaluates, formulates, and provides atomic-resolution interpretation of NP-based formulations, and reveals the active permeation mechanism from NPs to skin. First, three actives, namely, ferulic acid (FA), clotrimazole (CZE), and tretinoin (TTN), and five lipid excipients' (Compritol, Precirol, Geleol, Gelot, Gelucire) combinations were screened by MD simulations for the best pairs. For each suggested pair, the actual active and lipid compositions for the synthesis of stable NP formulations were then obtained by experiments. MD simulations demonstrate that in NP formulations, FA and CZE actives are present at the surface of the NPs, whereas TTN actives are present at both the surface and interior of the NP core. The NP shapes obtained by simulation perfectly match with experiments. For each NP, separate MD simulations illustrate that active-loaded NPs approach the skin surface quickly, and then actives translocate from NP surface to skin surface followed by penetration of NPs through skin. The driving force for the translocation which initiates during the penetration process, is the stronger active-skin interaction compared to active-NP interaction. Permeation free energy indicates spontaneous transfer of actives from solution phase to the surface of the skin bilayer. The free energy barriers are increased in the order of FA < TTN < CZE. Significantly lower diffusions of actives are obtained in the main barrier region compared to bulk, and the average diffusion coefficients of actives are in the same order of magnitude (∼10-6 cm2/s). The estimated permeability coefficients (log P) of actives are mainly governed by free energy barriers. The study would facilitate the development of novel lipid-based NP formulations for personal-care/pharmaceutical applications.

A theoretical study on the effects of intramolecular and intermolecular interactions on excited state properties of two NIR-TADF combined with AIE molecules

TADF emitters with both high exciton utilization and luminescence efficiency show promising applications in OLEDs, especially it with AIE characteristics. However, theoretical studies on emitters with amorphous structure with the consideration of the solid-state effect are limited. In this work, a multi-scale simulation is performed to study the reported compounds TBSMCN and O-TBSMCN, which both possess distinct features of NIR-AIE-TADF. The packing modes of the molecules in film and crystal are obtained by molecular dynamics simulations (MD) and experiments, and then the photo physical properties are studied by using the QM/MM method. The results show that geometrical changes between the ground state (S0) and the first singlet excited state (S1) are restricted in aggregate state. Thus, the non-radiative energy consumption process is hindered, this indicates the AIE mechanisms. Second, the molecules exhibit a smaller △ES1-T1 and a more significant SOC in aggregate state, which is more favorable for the RISC. Finally, by analyzing the NTO of the dimers in the film, the O-TBSMCN molecule undergoes intermolecular charge transfer, which may be one of the reasons for the significant reduction in its film efficiency. Our calculations could help one to better understand the NIR-AIE-TADF mechanism from a theoretical perspective.

Molecular Dynamic Simulations and Experiments Study on the Mechanical Properties of HTPE Binders.

The mechanical properties of HTPE binders have been systemically studied through combining the microstructure molecular simulations with macroscopic experiments. In this study, the crosslinking structures of HTPE binders were established by a computational procedure. Based on the optimized crosslinking models, the mechanical properties and the glass transition temperatures (Tg) of HTPE/N-100, HTPE/HDI, HTPE/TDI, and HTPE/IPDI binder systems were simulated; specifically, the Tg were 245.758 K, 244.573 K, 254.877 K, and 240.588 K, respectively. Then the bond-length distributions, conformation properties, cohesive energy densities, and fraction free volume were investigated to analyze how the microstructures of the crosslinking models influenced the mechanical properties of HTPE binders. Simultaneously, FTIR-ATR spectra analysis of HTPE binders proved that the special peaks, such as -NH and -NCO, could be seen in the crosslinking polyurethane structures synthesized between prepolymers and curing agents. The dynamic mechanical analysis was carried out, and it found that the Tg of HTPE/N-100, HTPE/HDI, HTPE/TDI, and HTPE/IPDI binder systems were -68.18 °C, -68.63 °C, -65.67 °C, and -68.66 °C, respectively. In addition, the uniaxial tension verified that both the ultimate stress and Young's modulus of HTPE binder systems declined with the rising temperatures, while the strains at break presented a fluctuant variation. When it was closer to glass temperatures, especially -40 °C, the mechanical properties of HTPE binders were more prominent. The morphology of the fractured surface revealed that the failure modes of HTPE binders were mainly intermolecular slipping and molecular chain breakage. In a word, the experimental results were prospectively satisfied using the simulations, which confirmed the accuracy of the crosslinking models between prepolymers and curing agents. This study could provide a scientific option for the HTPE binder systems and guide the design of polyurethanes for composite solid propellant applications.

Structural Remodeling Mechanism of the Toxic Amyloid Fibrillary Mediated by Epigallocatechin-3-gallate.

Numerous therapeutic agents and strategies were designed targeting the therapies of Alzheimer's disease, but many have been suspended due to their severe clinical side effects (such as encephalopathy) on patients. The attractiveness for small molecules with good biocompatibility is therefore restarted. Epigallocatechin-3-gallate (EGCG), extracted from green tea, is expected to be a promising small-molecule drug candidate, which can remodel the structure of preformed β-sheet-rich oligomers/fibrils and then effectively interfere with neurodegenerative processes. However, as the structure of non-fibrillary aggregates cannot be directly characterized, the atomic details of the underlying inhibitory and destructive mechanisms still remain elusive to date. Here, all-atom molecular dynamics simulations and experiments were carried out to elucidate the EGCG-induced remodeling mechanism of amyloid β (Aβ) fibrils. We showed that EGCG was indeed an effective Aβ fibril inhibitor. EGCG was capable of mediating conformational rearrangement of Aβ1-42 fibrils (from a β-sheet to a random coil structure) and triggering the disintegration of fibrils in a dose-dependent manner. EGCG redirected the structure of Aβ by breaking the β-sheet structure and hydrogen bonds between peptide chains within the Aβ protofibrils, especially the parallel β-strand (L17VFFAEDVGS26). Moreover, reduced solvent exposure and multisite binding patterns all tended to induce the conformation conversion of Aβ17-42 pentameric protofibrils, destroying pre-formed fibrils and inhibiting continued fibril growth. Detailed data analysis revealed that structural features of EGCG with abundant benzene ring and phenolic hydroxyl moieties preferentially interact with the parallel β-strands to effectually hinder the interaction of the interpeptide chain and the growth of the ordered β-sheet structure. Furthermore, experimental studies confirmed that EGCG was able to disaggregate the preformed fibrils and alter the protein structure. This study will enable a deeper understanding of fundamental principles for design of structural-based inhibitors.

Molecular dynamics simulation of the tool geometry effect on nanowire formation behavior during nanoskiving

Au nanowires have been promoted in flexible electronics, micro-nano bioelectrodes, and micro-electrochemical detection benefit from their inherent size effect, unique chemical stability, and biocompatibility. Nanoskiving methodology has been confirmed as a feasible approach to preparing multidimensional nanostructures simply and efficiently utilizing ultramicrotome. However, the morphology, dimension, and microstructure of the nanowires will be altered by the tool geometry under extrusion and shearing during the nanoskiving process. Herein, a molecular dynamics simulation and experiments of cutting polycrystalline Au utilizing nanoskiving were performed, and the nanowire formation behavior caused by the variation of the tool geometry was analyzed. Smaller rake angle and larger tool cutting edge radius favor thicker chip thickness, larger high-stress areas, increased machining forces, as well as a shift in cutting formation mechanism from shear to extrusion shear. The reduction in the clearance angle only increases the high-stress areas and machining forces. The stress state and dislocation density within the chip and plastic deformation zone were closely related to the tool topography. The conclusions provide a thorough technical analysis of the mechanism of polycrystalline Au nanowire formation as well as theoretical guidance for the design and selection of tools for nanoskiving processes.

Insights into Lewis/Brønsted acidity of metal chlorides and solvent effect of alcohols for synthesis of γ-valerolactone by combining molecular dynamics simulations and experiments

The synthesis of biofuel γ-valerolactone (GVL) from furfural is a multistep process that entails the regulation of Lewis/Brønsted (L/B) acidity of catalyst and the hydrogen donation ability of alcohols. In this study, experiments and molecular dynamics (MD) simulations were combined to get insights into the role of catalysts and solvents during the conversion of furfural to GVL. The capacities of various metal chlorides (divalent to hexavalent metal elements) and alcohols (primary and secondary alcohols) were comparatively investigated. The results showed that chlorides of Group IVB metals (ZrCl4 and HfCl4) exhibited excellent catalytic performance and achieved GVL yields of 61.88 % and 68.13 %, respectively. By preliminary statistical assessment, the intervals in which high isopropyl levulinate (IPL) yields and high GVL yields were found corresponded to different L/B acidity (3.5 < N < 4.8, −2 < Z < 1 and N < 5.7, Z > 1.5) (Z: Lewis acid strength. N: number of molecules in the shell). Secondary alcohols displayed the lower reduction potential but the higher interaction energy with reactants than that of primary alcohols. The distribution of Hf4+ around the reactants was tendentious, whereas the distribution of C3H7OH2+ was more homogeneous. The investigation of reaction mechanism proposed new understandings of the reacted sites of reactants and the hydrogen transfer of solvent to reactants. The hypothesis that IPL was capable of hydrogen/deuterium (H/D) exchange was developed.

Molecular-level swelling behaviors of poly (ethylene terephthalate) glycolysis using ionic liquids as catalyst

Ionic liquids (ILs) are considered as the high-efficiency catalysts for PET glycolysis. However, insight into the swelling behaviors for PET glycolysis with IL still remains seldom. Hence, temperature-dependent interfacial properties and catalytic performance for PET glycolysis with [Cho][OAc] catalysts were investigated using molecular dynamic (MD) simulation and experiments. MD results indicate that [Cho][OAc] can enhance the PET swelling in ethylene glycol (EG), especially at high temperature, contributing to the enhanced conversion of PET. Strong interaction between EG and [OAc]- as well as PET and [Cho]+ can intensify the access of reaction sites between PET and EG, important to the high-efficiency PET glycolysis. Furthermore, experimental results confirm that the PET conversion catalyzed by [Cho][OAc] increases with elevated temperature with almost 100 % PET conversion and 66.7 % BHET yield at 180 ℃, which strongly supports MD results. The information provides an essential understanding about the swelling for PET glycolysis with IL catalysts.

(E)-N-(3-(1-(2-(4-(2,2,2-Trifluoroacetamido)benzoyl)hydrazono)ethyl)phenyl)nicotinamide: A Novel Pyridine Derivative for Inhibiting Vascular Endothelial Growth Factor Receptor-2: Synthesis, Computational, and Anticancer Studies.

(E)-N-(3-(1-(2-(4-(2,2,2-Trifluoroacetamido)benzoyl)hydrazono)ethyl)phenyl)nicotinamide (compound 10) was designed as an antiangiogenic VEGFR-2 inhibitor with the essential pharmacophoric structural properties to interact with the catalytic pocket of VEGFR-2. The designed derivative was synthesized, and its structure was confirmed through Ms, elemental, 1H, and 13C spectral data. The potentiality of the designed pyridine derivative to bind with and inhibit the vascular endothelial growth factor receptor-2 (VEGFR-2) enzyme was indicated by molecular docking assessments. In addition, six molecular dynamic (MD) experiments proved its correct binding with VEGFR-2 over 100 ns. Additionally, the molecular mechanics energies, combined with the generalized born and surface area (MM-GBSA) analysis, identified the precise binding with optimum energy. To explore the stability and reactivity of the designed pyridine derivative, density functional theory (DFT) calculations, including electrostatic potential maps and total electron density, were carried out. Additionally, the absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis demonstrated its general likeness and its safety. The designed compound was synthesized to evaluate its effects against VEGFR-2 protein, cancer, and normal cells. The in vitro results were concordant with the in silico results, because the new pyridine derivative (compound 10) displayed VEGFR-2 inhibition with an IC50 value of 65 nM and displayed potent cytotoxic properties against hepatic (HepG2) and breast (MCF-7) cancer cell lines with IC50 values of 21.00 and 26.10 μM, respectively; additionally, it exhibited high selectivity indices against the normal cell lines (W-38) of 1.55 and 1.25, respectively. The obtained results present compound 10 as a new lead VEGFR-2 inhibitor for further biological investigation and chemical modifications.

Determining the flotation upgrading effect of shale oil on lignite via molecular dynamics simulation and experiment comparisons

ABSTRACT In this study, we combined experiments with molecular dynamics simulation to investigate the improvement of lignite flotation performance by shale oil and microscopic promotion mechanism. Through FTIR and GC/MS tests, our preliminary findings showed that shale oil contains polar groups and long-chain alkanes. Moreover, XPS tests confirmed that shale oil could render the C–C/C–H and cover the C–O, C=O and O=C–O functional groups. The induction time between lignite particles and shale oil bubbles was 15ms lower than that between kerosene bubbles. Besides, the flotation results indicated that shale oil could improve the yield and reduce the ash content of clean coal significantly. The molecular dynamics simulation results showed that shale oil molecules could preferentially adsorb on lignite pore surface and weak the direct adsorption and seepage of water molecules on lignite surface. This was consistent with the results of an analysis of the whole system’s relative concentration distribution and mean square displacement of water molecules. These data provide further evidence that shale oil can clearly improve the flotation recovery of low-rank coal, which is of great importance for the clean utilisation of low-rank coal.

Screening of immunopeptides from Zhiciweipi (Corium Erinacei Praeparaum) and their immunity to RAW264.7 macrophages

Zhiciweipi (Corium Erinacei Praeparaum) is one of the traditional Chinese animal medicines used to treat hematochezia and hemorrhoids. At present, there is a lack of the workflow for ingredient identification of Zhiciweipi (Corium Erinacei Praeparaum) and the studies regarding immunocompetent ingredient screening and evaluation. This study aims to screen immunopeptides in Zhiciweipi (Corium Erinacei Praeparaum) and investigate their immunity to RAW264.7 macrophages. In this study, the workflow for protein polypeptide identification and analysis of Zhiciweipi (Corium Erinacei Praeparaum) was established based on LC-MS/MS. According to Gene ontology_Biological process (GO_BP) functional and signal pathway enrichment analysis results, the identified proteins are related with vascular development, wound healing, IL2 STAT5 signal, and so on. A total of 20 immune regulatory genes were identified from the Venn diagram of protein and immune regulatory genes in Zhiciweipi (Corium Erinacei Praeparaum). The PPI network analysis demonstrated that ALB protein ranks the top in term of significance. According to analysis on physical properties and structural and safety prediction of 61 polypeptide fragments related with serum albumin in Zhiciweipi (Corium Erinacei Praeparaum) which are corresponding to ALB protein, RHPYFYAPELL and RHPYFYAPELLYF (RHP-LYF) are the most optimal. The molecular docking showed that RHPYFYAPELL and RHP-LYF can make effective bonding with IL-2 and STAT5. The molecular dynamic experiment reflected that RHP-LYF has the strongest affinity with ALB. In the present study, CCK8 method was applied to test RHP-LYF treatment of RAW264.7 cells in the mice macrophage system at different concentrations. Results showed that such treatment may not inhibit cell growth when the RHP-LYF concentration is lower than 200 ng/mL. The polypeptide fluorescence marking experiment proved that polypeptides can enter into cells and can be detected in the whole cell. Effects of RHP-LYF on IL-2, TNFα, IFNγ and IL10 levels in RAW264.7 cells and mice serum were detected by ELISA kit. Results showed that polypeptide not only can inhibit secretion of inflammatory factors in vivo and in vitro, but also promote secretion of anti-inflammatory factors, and further test effects of RAW264.7 cells on expressions of p-STAT5 and STAT5 through Western Blot. Results showed that polypeptide treatment may inhibit level of p-STAT5 and has dosage-dependent effect. Polypeptides from Zhiciweipi (Corium Erinacei Praeparaum) are safe and have immunization to RAW264.7 macrophage. All of these results can provide a meaningful method to drug quality assessment, immune bioactive peptide screening and evaluation of Zhiciweipi (Corium Erinacei Praeparaum) and other animals rich of peptides.