The aim of this work is to discover the inhibitory mechanism of tea peptides and to analyse the affinities between the peptides and the angiotensin-converting enzyme(ACE)as well as the stability of the complexes using...The aim of this work is to discover the inhibitory mechanism of tea peptides and to analyse the affinities between the peptides and the angiotensin-converting enzyme(ACE)as well as the stability of the complexes using in vitro and in silico methods.Four peptide sequences identified from tea,namely peptides I,II,III,and IV,were used to examine ACE inhibition and kinetics.The half maximal inhibitory concentration(IC_(50))values of the four peptides were(210.03±18.29),(178.91±5.18),(196.31±2.87),and(121.11±3.38)μmol/L,respectively.The results of Lineweaver-Burk plots showed that peptides I,II,and IV inhibited ACE activity in an uncompetitive manner,which requires the presence of substrate.Peptide III inhibited ACE in a noncompetitive manner,for which the presence of substrate is not necessary.The docking simulations showed that the four peptides did not bind to the active sites of ACE,indicating that the four peptides are allosteric inhibitors.The binding free energies calculated from molecular dynamic(MD)simulation were-72.47,-42.20,-52.10,and-67.14 kcal/mol(1 kcal=4.186 kJ),r espectively.The lower IC_(50)value of peptide IV may be attributed to its stability when docking with ACE and changes in the flexibility and unfolding of ACE.These four bioactive peptides with ACE inhibitory ability can be incorporated into novel functional ingredients of black tea.展开更多
To expand the use of metal–organic frameworks(MOFs)based self-lubricating composite,flexible MOFs MIL-88D has been studied as a nanocontainer for loading lubricant.In this work,the mechanism of oleamine adsorption an...To expand the use of metal–organic frameworks(MOFs)based self-lubricating composite,flexible MOFs MIL-88D has been studied as a nanocontainer for loading lubricant.In this work,the mechanism of oleamine adsorption and desorption by MIL-88D was investigated through molecular simulations and experiments.Molecular simulations showed that the oleamines can be physically adsorbed into open MIL-88Ds with the Fe and O atoms of MIL-88D interacting with oleamine NH2-group.Higher temperature can cause Ole@MIL-88D to release more oleamines,while higher pressure on Ole@MIL-88D caused less oleamines released.Moreover the Ole@MIL-88D was incorporated into epoxy resin(EP)for friction tests.The optimum mass ratio of MIL-88D to EP is 15 wt%,and the EP/Ole@MIL-88D prefers light load and high frequency friction.This work suggests that flexible MOFs can be used as a nanocontainer for loading lubricant,and can be used as a new self-lubricating composite.展开更多
This paper develops a deep learning tool based on neural processes(NPs)called the Peri-Net-Pro,to predict the crack patterns in a moving disk and classifies them according to the classification modes with quantified u...This paper develops a deep learning tool based on neural processes(NPs)called the Peri-Net-Pro,to predict the crack patterns in a moving disk and classifies them according to the classification modes with quantified uncertainties.In particular,image classification and regression studies are conducted by means of convolutional neural networks(CNNs)and NPs.First,the amount and quality of the data are enhanced by using peridynamics to theoretically compensate for the problems of the finite element method(FEM)in generating crack pattern images.Second,case studies are conducted with the prototype microelastic brittle(PMB),linear peridynamic solid(LPS),and viscoelastic solid(VES)models obtained by using the peridynamic theory.The case studies are performed to classify the images by using CNNs and determine the suitability of the PMB,LBS,and VES models.Finally,a regression analysis is performed on the crack pattern images with NPs to predict the crack patterns.The regression analysis results confirm that the variance decreases when the number of epochs increases by using the NPs.The training results gradually improve,and the variance ranges decrease to less than 0.035.The main finding of this study is that the NPs enable accurate predictions,even with missing or insufficient training data.The results demonstrate that if the context points are set to the 10th,100th,300th,and 784th,the training information is deliberately omitted for the context points of the 10th,100th,and 300th,and the predictions are different when the context points are significantly lower.However,the comparison of the results of the 100th and 784th context points shows that the predicted results are similar because of the Gaussian processes in the NPs.Therefore,if the NPs are employed for training,the missing information of the training data can be supplemented to predict the results.展开更多
The fracture characteristics of Zr alloys significantly impact the performance of fuel cladding tubes in pressurized water reactors of nuclear power plants.In this study,molecular dynamics(MD)simulations were performe...The fracture characteristics of Zr alloys significantly impact the performance of fuel cladding tubes in pressurized water reactors of nuclear power plants.In this study,molecular dynamics(MD)simulations were performed to investigate the{0001}(1210)crack propagation inα-Zr.The influence of temperature and Nb precipitates on the crack propagation was investigated.A total of 469tensile simulations were conducted.An innovative approach to study the interaction between crack propagation and second-phase particles in the crystals was adopted,which could effectively capture the interaction of secondphase particles with dislocations and twins generated during crack propagation.In the simulation,{1126}<1121>and{1012}<1011>twins were observed during crack propagation with Nb precipitates in the matrix.The simulation results revealed that the Nb precipitates further resisted crack propagation,especially those with a radius of approximately 2 nm.In addition,the Nb precipitates in the extension direction of the{1026}<1121>twin exhibited higher resistance to crack propagation than those at other locations.展开更多
This paper provides a fresh perspective and new insights into nanoscale friction by investigating it through molecular dynamics(MD)simulation and atomic force microscope(AFM)nanoscratch experiments.This work considere...This paper provides a fresh perspective and new insights into nanoscale friction by investigating it through molecular dynamics(MD)simulation and atomic force microscope(AFM)nanoscratch experiments.This work considered gallium arsenide,an importantⅢ-Ⅴdirect bandgap semiconductor material residing in the zincblende structure,as a reference sample material due to its growing usage in 5G communication devices.In the simulations,the scratch depth was tested as a variable in the fine range of 0.5-3 nm to understand the behavior of material removal and to gain insights into the nanoscale friction.Scratch force,normal force,and average cutting forces were extracted from the simulation to obtain two scalar quantities,namely,the scratch cutting energy(defined as the work performed to remove a unit volume of material)and the kinetic coefficient of friction(defined as the force ratio).A strong size effect was observed for scratch depths below 2 nm from the MD simulations and about 15 nm from the AFM experiments.A strong quantitative corroboration was obtained between the specific scratch energy determined by the MD simulations and the AFM experiments,and more qualitative corroboration was derived for the pile-up and the kinetic coefficient of friction.This conclusion suggests that the specific scratch energy is insensitive to the tool geometry and the scratch speed used in this investigation.However,the pile-up and kinetic coefficient of friction are dependent on the geometry of the tool tip.展开更多
基金the National Key Research and Development Program of China(No.2016YFD0200900)the Science Technology Department of Zhejiang Province(No.2016C02053-8),China。
文摘The aim of this work is to discover the inhibitory mechanism of tea peptides and to analyse the affinities between the peptides and the angiotensin-converting enzyme(ACE)as well as the stability of the complexes using in vitro and in silico methods.Four peptide sequences identified from tea,namely peptides I,II,III,and IV,were used to examine ACE inhibition and kinetics.The half maximal inhibitory concentration(IC_(50))values of the four peptides were(210.03±18.29),(178.91±5.18),(196.31±2.87),and(121.11±3.38)μmol/L,respectively.The results of Lineweaver-Burk plots showed that peptides I,II,and IV inhibited ACE activity in an uncompetitive manner,which requires the presence of substrate.Peptide III inhibited ACE in a noncompetitive manner,for which the presence of substrate is not necessary.The docking simulations showed that the four peptides did not bind to the active sites of ACE,indicating that the four peptides are allosteric inhibitors.The binding free energies calculated from molecular dynamic(MD)simulation were-72.47,-42.20,-52.10,and-67.14 kcal/mol(1 kcal=4.186 kJ),r espectively.The lower IC_(50)value of peptide IV may be attributed to its stability when docking with ACE and changes in the flexibility and unfolding of ACE.These four bioactive peptides with ACE inhibitory ability can be incorporated into novel functional ingredients of black tea.
基金Foundation of State Key Laboratory of Tribology in Advanced Equipment at Tsinghua University(Grant No.SKLTKF21B13)Natural Science Foundation of Hebei Province of China(Grant No.E2021203092)National Natural Science Foundation of China(Grant No.51905297)are acknowledged.
文摘To expand the use of metal–organic frameworks(MOFs)based self-lubricating composite,flexible MOFs MIL-88D has been studied as a nanocontainer for loading lubricant.In this work,the mechanism of oleamine adsorption and desorption by MIL-88D was investigated through molecular simulations and experiments.Molecular simulations showed that the oleamines can be physically adsorbed into open MIL-88Ds with the Fe and O atoms of MIL-88D interacting with oleamine NH2-group.Higher temperature can cause Ole@MIL-88D to release more oleamines,while higher pressure on Ole@MIL-88D caused less oleamines released.Moreover the Ole@MIL-88D was incorporated into epoxy resin(EP)for friction tests.The optimum mass ratio of MIL-88D to EP is 15 wt%,and the EP/Ole@MIL-88D prefers light load and high frequency friction.This work suggests that flexible MOFs can be used as a nanocontainer for loading lubricant,and can be used as a new self-lubricating composite.
基金Project supported by the National Science Foundation of U.S.A.(Nos.DMS-1555072,DMS-2053746DMS-2134209)+1 种基金the Brookhaven National Laboratory of U.S.A.(No.382247)U.S.Department of Energy(DOE)Office of Science Advanced Scientific Computing Research Program(Nos.DESC0021142 and DE-SC0023161)。
文摘This paper develops a deep learning tool based on neural processes(NPs)called the Peri-Net-Pro,to predict the crack patterns in a moving disk and classifies them according to the classification modes with quantified uncertainties.In particular,image classification and regression studies are conducted by means of convolutional neural networks(CNNs)and NPs.First,the amount and quality of the data are enhanced by using peridynamics to theoretically compensate for the problems of the finite element method(FEM)in generating crack pattern images.Second,case studies are conducted with the prototype microelastic brittle(PMB),linear peridynamic solid(LPS),and viscoelastic solid(VES)models obtained by using the peridynamic theory.The case studies are performed to classify the images by using CNNs and determine the suitability of the PMB,LBS,and VES models.Finally,a regression analysis is performed on the crack pattern images with NPs to predict the crack patterns.The regression analysis results confirm that the variance decreases when the number of epochs increases by using the NPs.The training results gradually improve,and the variance ranges decrease to less than 0.035.The main finding of this study is that the NPs enable accurate predictions,even with missing or insufficient training data.The results demonstrate that if the context points are set to the 10th,100th,300th,and 784th,the training information is deliberately omitted for the context points of the 10th,100th,and 300th,and the predictions are different when the context points are significantly lower.However,the comparison of the results of the 100th and 784th context points shows that the predicted results are similar because of the Gaussian processes in the NPs.Therefore,if the NPs are employed for training,the missing information of the training data can be supplemented to predict the results.
基金financially supported by the National Natural Science Foundation of China(No.51631005)the Ministry of Science and Technology of China(Nos.2021YFB3703200,2022YFB3606701)。
文摘The fracture characteristics of Zr alloys significantly impact the performance of fuel cladding tubes in pressurized water reactors of nuclear power plants.In this study,molecular dynamics(MD)simulations were performed to investigate the{0001}(1210)crack propagation inα-Zr.The influence of temperature and Nb precipitates on the crack propagation was investigated.A total of 469tensile simulations were conducted.An innovative approach to study the interaction between crack propagation and second-phase particles in the crystals was adopted,which could effectively capture the interaction of secondphase particles with dislocations and twins generated during crack propagation.In the simulation,{1126}<1121>and{1012}<1011>twins were observed during crack propagation with Nb precipitates in the matrix.The simulation results revealed that the Nb precipitates further resisted crack propagation,especially those with a radius of approximately 2 nm.In addition,the Nb precipitates in the extension direction of the{1026}<1121>twin exhibited higher resistance to crack propagation than those at other locations.
基金The authors would like to thank EPSRC(EP/K018345/1,EP/T024844/1)the Royal Society-NSFC Interna-tional Exchange Program(IECINSFC181474)for providing financial support to this research.SG is particularly thankful for the research support provided by the UKRI via Grant Nos.EP/L016567/1,EP/S013652/1,EP/T001100/1,EP/S036180/1,and EP/T024607/1+4 种基金The authors also acknowledge the support received from H2020(Cost Actions CA18125,CA18224,CA17136,and CA16235)the Royal Academy of Engineering via Grant Nos.IAPP18-19)295,TSP1332,and EXPP2021\11277and the Newton Fellowship award from the Royal Society(NIFR1191571)SG also accessed the Isambard Bris-tol,a UK supercomputing service,via the Resource Allocation Panel and ARCHER2 resources(Project e648)The authors also acknowledge the use of the EPSRC(EP/K000586/1)-funded ARCHIE WeSt High-Performance Computer at the University of Strathclyde.
文摘This paper provides a fresh perspective and new insights into nanoscale friction by investigating it through molecular dynamics(MD)simulation and atomic force microscope(AFM)nanoscratch experiments.This work considered gallium arsenide,an importantⅢ-Ⅴdirect bandgap semiconductor material residing in the zincblende structure,as a reference sample material due to its growing usage in 5G communication devices.In the simulations,the scratch depth was tested as a variable in the fine range of 0.5-3 nm to understand the behavior of material removal and to gain insights into the nanoscale friction.Scratch force,normal force,and average cutting forces were extracted from the simulation to obtain two scalar quantities,namely,the scratch cutting energy(defined as the work performed to remove a unit volume of material)and the kinetic coefficient of friction(defined as the force ratio).A strong size effect was observed for scratch depths below 2 nm from the MD simulations and about 15 nm from the AFM experiments.A strong quantitative corroboration was obtained between the specific scratch energy determined by the MD simulations and the AFM experiments,and more qualitative corroboration was derived for the pile-up and the kinetic coefficient of friction.This conclusion suggests that the specific scratch energy is insensitive to the tool geometry and the scratch speed used in this investigation.However,the pile-up and kinetic coefficient of friction are dependent on the geometry of the tool tip.
