To effectively improve the performance and expand the applications of polymers, molecular dynamics(MD) simulations with the COMPASS force field have been applied to predict the miscibility, glass transition temperatur...To effectively improve the performance and expand the applications of polymers, molecular dynamics(MD) simulations with the COMPASS force field have been applied to predict the miscibility, glass transition temperature(Tg), and mechanical properties of poly(vinyl chloride)/dioctyl phthalate(PVC/DOP) blends. The solubility parameter values obtained are in good agreement with the reference data and the little difference(|Δδ|< 2.0 MPa0.5) between two components indicates that PVC/DOP is a miscible system. Tg is predicted by the slope of the free volume and density versus temperature simulation data based on density and free volume theory which is agree well with the experimental data. In addition, the analyses of mechanical properties results indicate that the values of Young’s modulus(E), bulk modulus(K), and shear modulus(G) decrease with the addition of DOP, demonstrating that the rigidity of material is weakened and the ductility is improved. The mechanical properties can also be effectively improved by increasing the temperature, which may provide a more flexible mixture, with lower E, K, G but an increased ductility.展开更多
Objective:To evaluate the anti-hyperglycemic potential of sinigrin using in ritro.in silico and in riro streptozotocin(STZ) induced hyperglycemic zebrafish model.Methods:The in vitro enzyme inhibition assay was carrie...Objective:To evaluate the anti-hyperglycemic potential of sinigrin using in ritro.in silico and in riro streptozotocin(STZ) induced hyperglycemic zebrafish model.Methods:The in vitro enzyme inhibition assay was carried out to determine the IC_(50) value against α-glucosidase and α-amylase.in silico molecular docking was performed against both enzymes with PyRx tool and simulations were performed using GROMACS tool.Hyperglycemia was induced in zebrafishes using three intraperitoneal injections on alternating days for one week at 350mg/kg of STZ.Hyperglycemic fishes were treated intraperitoncally with 50.100 and 150 mg of sinigrin/kg of body weight for 24 h and glucose levels were measured.Results:The sinigrin showed very strong inhibition against α-glucosidase and α-amylase with 0.248 and0.00124 μM while reference drug acarbose showed IC_(50) value of 73.0700 and 0.0017 μM against α-glucosidase and α-amylase,respectively.Kinetic analysis revealed that sinigrin has the mixed type mode of inhibition against α-glucosidase.Molecular docking results revealed its strong binding affinity with α-glucosidase(-10.00 Kcal/mol) and α-amylase(-8.10 Kcal/mol).Simulations graphs confirmed its stability against both enzymes.Furthermore.in hyperglycemic zebrafishes most significant(P<0.001) reduction of glucose was occurred at150 mg/kg.moderate significant reduction of glucose was observed at 100 mg/kg and no any significant reduction of glucose was measured at 50 mg/kg.Conclusions:It can be evident from the present results that sinigrin has potent anti-hyperglycemic activity and it may prove to be effective treatment for the hyperglycemia.展开更多
The perovskites with general formula ABX3 have been widely used as for materials with their unique properties (ferroelectric, piezoelectric, dielectric, catalytic and so on). Hybrid organolead halide perovskites are a...The perovskites with general formula ABX3 have been widely used as for materials with their unique properties (ferroelectric, piezoelectric, dielectric, catalytic and so on). Hybrid organolead halide perovskites are a class of semiconductors with ABX3 (X = Cl, Br, and I) structures consisting of lead cations in 6-fold coordination (B site), surrounded by an octahedron of halide anions (X site, face centered) together with the organic components in 12-fold cub octahedral coordination. These hybrid perovskites have a direct band gap, a large absorption coefficient as well as high charge carrier mobility that represent a very attractive characteristic of cost-effective solar cells. Basically, these crystals are inorganic solids of CaTiO3 type held together by bonds that are either ionic or partially ionic and partially covalent. In spite of the partially covalent character of the Ti-O bond, the system is modeled by a two-body central force interatomic potential (the form of the Vashishta and Rahman interatomic potential), which has been used successfully for many materials with a perovskite structure. In the present work using molecular dynamics (MD) simulation method we investigate the dynamical and structural behavior of CaTiO3 perovskite at normal pressure and temperature conditions. The MD calculations were performed on a system of 16,000 particles (3200Ca + 3200Ti + 96,00O), initially in an orthorhombic-Pbnm structure. The orthorhombic MD box had edges Lx = 53.4 Å, Ly = 53.4 Å and Lz = 61.12 Å, which provided a density matching the experimental value of ρ = 4 g/cm3. Starting with this structure and using proposed interatomic potentials the MD system stabilizes at room temperature in its initial configuration. The aim of the present study to explore the effect of potential function representations on structural equilibrium properties for the perovskite models including hybrid halide ones outlined above. Concerning the perovskite equilibrium state we elucidate the role of potential function modifi展开更多
In this paper, we investigate the selection rule for desalinating seawater using functionalized graphene sheet as a semi-permissible membrane. Both the applied mathematical modeling and MD simulations will be used to ...In this paper, we investigate the selection rule for desalinating seawater using functionalized graphene sheet as a semi-permissible membrane. Both the applied mathematical modeling and MD simulations will be used to determine the acceptance conditions for water molecule or sodium ion permeating into the functionalized graphene. Both the Lennard-Jones potential and Coulomb forces are considered by taking into accounts the major molecular and ionic interactions between molecules, ions and functionalized graphene sheet. The continuous approximation will then be used to coarse grain most significant molecular and ionic interactions so that the multi-body problems could be simplified into several two-body problems and the 3D motions are reduced into degenerated 1D motion. Our mathematical model and simulations show that the negatively charged graphene always accepts sodium ions and water;however the permeability of water molecules and sodium ions becomes very sensitive to the presence of positive charges on the graphene.展开更多
Aquaporin-0 (AQP0) contributes to the nurturing and cleaning of the eye lens of waste products. It is a tetrameric protein composed of four identical monomers, each of which has its own water pore. AQP0 water conducti...Aquaporin-0 (AQP0) contributes to the nurturing and cleaning of the eye lens of waste products. It is a tetrameric protein composed of four identical monomers, each of which has its own water pore. AQP0 water conduction is regulated by pH, Ca<sup>2+</sup> concentration, and the phosphorylation of serine residues at the C-terminal. High cellular Ca<sup>2+</sup> concentration enhances the binding of Calmodulin (CaM), a Ca<sup>2+</sup> dependent protein, to AQP0 from cytoplasm. This study focuses on determining the differences between the AQP0-CaM and the open AQP0 systems, by using Molecular Dynamics (MD) methods. The water conduction energy profiles are measured with two separate MD simulation techniques revealed two distinct channel profiles for the AQP0-CaM combined model. While the CaM bound channels’ energy barriers exceed the 6 kcal/mol, the no CaM bound AQP0 energy profile stays below 3 kcal/mol. The structural analysis of these different pores during the free equilibrations also supported this conclusion with distinct pore diameters. Unlike the previous report, this study observed Phe75 and His66 taking role in stabilizing the CSII restriction site in CaM bound AQP0.展开更多
RGS蛋白家族(regulator of G protein signaling protein family)通过与G蛋白的Gα链的相互作用以及水解GTP,在调控细胞信号传导中起着重要作用.RGS蛋白家族中各蛋白结构上非常相似,具有一个保留约120个氨基酸的RGS盒子.这种同源性的特...RGS蛋白家族(regulator of G protein signaling protein family)通过与G蛋白的Gα链的相互作用以及水解GTP,在调控细胞信号传导中起着重要作用.RGS蛋白家族中各蛋白结构上非常相似,具有一个保留约120个氨基酸的RGS盒子.这种同源性的特征使得药物具有很低的选择性以及高度的药理相似性.在本文中,我们使用分子动力学模拟研究了RGS4、RGS8以及RGS17这3种RGS蛋白,并使用动力学数据将RGS蛋白划分为不同的社区网络,进而深入理解了药理相似性以及给出了潜在的药物选择性.展开更多
Three 2-mercaptobenzimidazole derivatives,1-ethyl-2-mercapto-benzimidazole(EMBI),1-propyl-2-mercapto-benzimidazole(PMBI)and 1-benze-2-mercapto-benzimidazole(BMBI),were designed and synthesized in the paper,and their c...Three 2-mercaptobenzimidazole derivatives,1-ethyl-2-mercapto-benzimidazole(EMBI),1-propyl-2-mercapto-benzimidazole(PMBI)and 1-benze-2-mercapto-benzimidazole(BMBI),were designed and synthesized in the paper,and their collecting behavior in flotation separation process of galena over pyrite was investigated by flotation tests on lab scale.Apart from this,density functional theory(DFT)calculation and molecular dynamics(MD)simulation were also used to elucidate their collecting mechanism.Results of flotation tests indicate that separation of galena over pyrite is feasible at pH 10,and BMBI has the best floatability among three collectors.DFT calculations show that BMBI has the highest occupied molecular orbital(HOMO)energy and strongest collecting effciency.The adsorption mode of three collectors on mineral surface by MD method indicates that the combination processes of collectors with mineral are exothermic,and the higher the binding energy,the frmer the collector adsorbs on the mineral surface and the higher collecting capacity.The calculation results demonstrate that the floatability of three collectors follows the order:BMBI>PMBI>EMBI,which is highly consistent with the flotation tests.展开更多
Human sodium-glucose cotransporter 2 (hSGLT2) is a membrane protein responsible for glucose reabsorption from the glomerular filtrate in the proximal tubule. Inhibition of hSGLT2 has been regarded as a brand new thera...Human sodium-glucose cotransporter 2 (hSGLT2) is a membrane protein responsible for glucose reabsorption from the glomerular filtrate in the proximal tubule. Inhibition of hSGLT2 has been regarded as a brand new therapeutic approach for the treatment of type 2 diabetes mellitus (T2DM) due to its non-insulin related characteristics with less side effects. Current commercially available hSGLT2 inhibitors are all C-glycoside inhibitors. Previous studies have reported that N-glycoside inhibitors have better potential to serve as new drugs due to their good metabolic stability. In addition, non-glycoside inhibitors have been shown to exhibit the capability to overcome the existing problems of current glycoside inhibitors, including low tissue permeability, poor stability and short serum half-time. Here, we aimed to discover novel N-glycoside and non-glycoside hSGLT2 inhibitors by a combination of several computational approaches. A ligand-based pharmacophore model was generated, well validated and subsequently utilized as a 3D query to identify novel hSGLT2 inhibitors from National Cancer Institute (NCI) and Traditional Chinese Medicine (TCM) databases. Finally, one N-glycoside (NSC679207) and one non-glycoside (TCM_Piperenol_A) hSGLT2 inhibitors were successfully identified, which were proven to exhibit excellent binding affinities, pharmacokinetic properties and less toxicity than the commercially available hSGLT2 inhibitor, canagliflozin, via molecular docking, ADMET prediction, molecular dynamics (MD) simulations and binding free energy calculations. All together, our results strongly suggest that these two compounds have great potential to serve as novel hSGLT2 inhibitors for the treatment of T2DM and their efficacies may be further examined by a series of in vitro and/or in vivo bioassays.展开更多
Molecular dynamics （MD） simulations are performed to investigate the wettability of liquid metal on the metal sub- strate. Results show that there exists different wettability on the different metal substrates, whic...Molecular dynamics （MD） simulations are performed to investigate the wettability of liquid metal on the metal sub- strate. Results show that there exists different wettability on the different metal substrates, which is mainly determined by the interaction between the liquid and the substrate. The liquid metal is more likely to wet the same kind of metal substrate, which attracts the liquid metal to one side on the hybrid substrate. Exchanging the liquid metal and substrate metal has no effect on the wettability between these two metals. Moreover, the study of metal drop coalescing indicates that the metal substrate can significantly affect the coalescence behavior, in which the changeable wettability of liquid metal plays a predominant role. These studies demonstrate that the wetting behavior of liquid metal can be controlled by choosing the suitable metal substrate.展开更多
Control of ion transport and fluid flow through nanofluidic devices is of primary importance for energy storage and conversion, drug delivery and a wide range of biological processes. Recent development of nanotechnol...Control of ion transport and fluid flow through nanofluidic devices is of primary importance for energy storage and conversion, drug delivery and a wide range of biological processes. Recent development of nanotechnology, synthesis techniques, purification technologies, and experiment have led to rapid advances in simulation and modeling studies on ion transport properties. In this review, the applications of Poisson-Nernst-Plank （PNP） equations in analyzing transport properties are presented. The molecular dynamics （MD） studies of transport properties of ion and fluidic flow through nanofluidic devices are reported as well.展开更多
The further interaction mechanism towards renin inhibitors was revealed by comparison of renin with different active inhibitors in aqueous solution.Molecular docking and molecular dynamics(MD)simulations were combined...The further interaction mechanism towards renin inhibitors was revealed by comparison of renin with different active inhibitors in aqueous solution.Molecular docking and molecular dynamics(MD)simulations were combined for the research.The results reflected that electrostatic and hydrophobic effects were the major interactions for renin inhibitors forming complexes with renin,and some residues were the key to the formation of complex,especially Asp38/Asp226.The factor of different activities performed in renin inhibitors was illustrated as well.For the higher active renin inhibitor,it possessed stronger affinity with renin,and its detected conformation was more extended to fit for the key binding site.This promoted the capacity to form special interactions with the key residues.While conformation of the lower active renin inhibitor performed folded in the active site of renin,the interactions to the important pocket S3sp was restricted,resulting in undesirable bioactivity.展开更多
Superhydrophobic(SH)coatings are intended to resist a surface from corrosion and thereby increases the product life duration.It is also a promising solution to save cleaning costs and time by providing self-clea...Superhydrophobic(SH)coatings are intended to resist a surface from corrosion and thereby increases the product life duration.It is also a promising solution to save cleaning costs and time by providing self-clean nature to the surface.This review article provides the most recent updates in designing SH surfaces and their characterizations adopted both in experimental and computational techniques.To gain a comprehensive perspective,the SH surfaces present in nature those are inspiring human beings to mimic such surfaces are introduced at the beginning of this article.Subsequently,different fabrication techniques undertaken recently to design artificial SH surfaces are briefly discussed.Recent progress in computations employed in the development of SH surfaces is then discussed.Next,the limitations in SH surfaces are addressed.Finally,perceptiveness of different strategies and their limitations are presented in the concluding remarks and outlook.Overall,this mini review article brings together and highlights the significant advancements in fabrication of superhydrophobic surfaces which may surely help the early-stage researchers/scientists to plan their work accordingly.展开更多
基金financially supported by the Fundamental Research Funds for the Central Universities
文摘To effectively improve the performance and expand the applications of polymers, molecular dynamics(MD) simulations with the COMPASS force field have been applied to predict the miscibility, glass transition temperature(Tg), and mechanical properties of poly(vinyl chloride)/dioctyl phthalate(PVC/DOP) blends. The solubility parameter values obtained are in good agreement with the reference data and the little difference(|Δδ|< 2.0 MPa0.5) between two components indicates that PVC/DOP is a miscible system. Tg is predicted by the slope of the free volume and density versus temperature simulation data based on density and free volume theory which is agree well with the experimental data. In addition, the analyses of mechanical properties results indicate that the values of Young’s modulus(E), bulk modulus(K), and shear modulus(G) decrease with the addition of DOP, demonstrating that the rigidity of material is weakened and the ductility is improved. The mechanical properties can also be effectively improved by increasing the temperature, which may provide a more flexible mixture, with lower E, K, G but an increased ductility.
基金supported by Business for Cooperative R&D between Industry,Academy,and Research Institutefunded by Korea Small and Medium Business Administration in 2012(Grant No C0036335)
文摘Objective:To evaluate the anti-hyperglycemic potential of sinigrin using in ritro.in silico and in riro streptozotocin(STZ) induced hyperglycemic zebrafish model.Methods:The in vitro enzyme inhibition assay was carried out to determine the IC_(50) value against α-glucosidase and α-amylase.in silico molecular docking was performed against both enzymes with PyRx tool and simulations were performed using GROMACS tool.Hyperglycemia was induced in zebrafishes using three intraperitoneal injections on alternating days for one week at 350mg/kg of STZ.Hyperglycemic fishes were treated intraperitoncally with 50.100 and 150 mg of sinigrin/kg of body weight for 24 h and glucose levels were measured.Results:The sinigrin showed very strong inhibition against α-glucosidase and α-amylase with 0.248 and0.00124 μM while reference drug acarbose showed IC_(50) value of 73.0700 and 0.0017 μM against α-glucosidase and α-amylase,respectively.Kinetic analysis revealed that sinigrin has the mixed type mode of inhibition against α-glucosidase.Molecular docking results revealed its strong binding affinity with α-glucosidase(-10.00 Kcal/mol) and α-amylase(-8.10 Kcal/mol).Simulations graphs confirmed its stability against both enzymes.Furthermore.in hyperglycemic zebrafishes most significant(P<0.001) reduction of glucose was occurred at150 mg/kg.moderate significant reduction of glucose was observed at 100 mg/kg and no any significant reduction of glucose was measured at 50 mg/kg.Conclusions:It can be evident from the present results that sinigrin has potent anti-hyperglycemic activity and it may prove to be effective treatment for the hyperglycemia.
文摘The perovskites with general formula ABX3 have been widely used as for materials with their unique properties (ferroelectric, piezoelectric, dielectric, catalytic and so on). Hybrid organolead halide perovskites are a class of semiconductors with ABX3 (X = Cl, Br, and I) structures consisting of lead cations in 6-fold coordination (B site), surrounded by an octahedron of halide anions (X site, face centered) together with the organic components in 12-fold cub octahedral coordination. These hybrid perovskites have a direct band gap, a large absorption coefficient as well as high charge carrier mobility that represent a very attractive characteristic of cost-effective solar cells. Basically, these crystals are inorganic solids of CaTiO3 type held together by bonds that are either ionic or partially ionic and partially covalent. In spite of the partially covalent character of the Ti-O bond, the system is modeled by a two-body central force interatomic potential (the form of the Vashishta and Rahman interatomic potential), which has been used successfully for many materials with a perovskite structure. In the present work using molecular dynamics (MD) simulation method we investigate the dynamical and structural behavior of CaTiO3 perovskite at normal pressure and temperature conditions. The MD calculations were performed on a system of 16,000 particles (3200Ca + 3200Ti + 96,00O), initially in an orthorhombic-Pbnm structure. The orthorhombic MD box had edges Lx = 53.4 Å, Ly = 53.4 Å and Lz = 61.12 Å, which provided a density matching the experimental value of ρ = 4 g/cm3. Starting with this structure and using proposed interatomic potentials the MD system stabilizes at room temperature in its initial configuration. The aim of the present study to explore the effect of potential function representations on structural equilibrium properties for the perovskite models including hybrid halide ones outlined above. Concerning the perovskite equilibrium state we elucidate the role of potential function modifi
文摘In this paper, we investigate the selection rule for desalinating seawater using functionalized graphene sheet as a semi-permissible membrane. Both the applied mathematical modeling and MD simulations will be used to determine the acceptance conditions for water molecule or sodium ion permeating into the functionalized graphene. Both the Lennard-Jones potential and Coulomb forces are considered by taking into accounts the major molecular and ionic interactions between molecules, ions and functionalized graphene sheet. The continuous approximation will then be used to coarse grain most significant molecular and ionic interactions so that the multi-body problems could be simplified into several two-body problems and the 3D motions are reduced into degenerated 1D motion. Our mathematical model and simulations show that the negatively charged graphene always accepts sodium ions and water;however the permeability of water molecules and sodium ions becomes very sensitive to the presence of positive charges on the graphene.
文摘Aquaporin-0 (AQP0) contributes to the nurturing and cleaning of the eye lens of waste products. It is a tetrameric protein composed of four identical monomers, each of which has its own water pore. AQP0 water conduction is regulated by pH, Ca<sup>2+</sup> concentration, and the phosphorylation of serine residues at the C-terminal. High cellular Ca<sup>2+</sup> concentration enhances the binding of Calmodulin (CaM), a Ca<sup>2+</sup> dependent protein, to AQP0 from cytoplasm. This study focuses on determining the differences between the AQP0-CaM and the open AQP0 systems, by using Molecular Dynamics (MD) methods. The water conduction energy profiles are measured with two separate MD simulation techniques revealed two distinct channel profiles for the AQP0-CaM combined model. While the CaM bound channels’ energy barriers exceed the 6 kcal/mol, the no CaM bound AQP0 energy profile stays below 3 kcal/mol. The structural analysis of these different pores during the free equilibrations also supported this conclusion with distinct pore diameters. Unlike the previous report, this study observed Phe75 and His66 taking role in stabilizing the CSII restriction site in CaM bound AQP0.
文摘RGS蛋白家族(regulator of G protein signaling protein family)通过与G蛋白的Gα链的相互作用以及水解GTP,在调控细胞信号传导中起着重要作用.RGS蛋白家族中各蛋白结构上非常相似,具有一个保留约120个氨基酸的RGS盒子.这种同源性的特征使得药物具有很低的选择性以及高度的药理相似性.在本文中,我们使用分子动力学模拟研究了RGS4、RGS8以及RGS17这3种RGS蛋白,并使用动力学数据将RGS蛋白划分为不同的社区网络,进而深入理解了药理相似性以及给出了潜在的药物选择性.
基金support of the National Basic Research Program of China (No. 2007CB613506)the Key Project of the National Natural Science Foundation of China (No. 50734005)Gaussian03W program package and Materials Studio software were supported by Department of Materials Science and Engineering, Tsinghua University
文摘Three 2-mercaptobenzimidazole derivatives,1-ethyl-2-mercapto-benzimidazole(EMBI),1-propyl-2-mercapto-benzimidazole(PMBI)and 1-benze-2-mercapto-benzimidazole(BMBI),were designed and synthesized in the paper,and their collecting behavior in flotation separation process of galena over pyrite was investigated by flotation tests on lab scale.Apart from this,density functional theory(DFT)calculation and molecular dynamics(MD)simulation were also used to elucidate their collecting mechanism.Results of flotation tests indicate that separation of galena over pyrite is feasible at pH 10,and BMBI has the best floatability among three collectors.DFT calculations show that BMBI has the highest occupied molecular orbital(HOMO)energy and strongest collecting effciency.The adsorption mode of three collectors on mineral surface by MD method indicates that the combination processes of collectors with mineral are exothermic,and the higher the binding energy,the frmer the collector adsorbs on the mineral surface and the higher collecting capacity.The calculation results demonstrate that the floatability of three collectors follows the order:BMBI>PMBI>EMBI,which is highly consistent with the flotation tests.
文摘Human sodium-glucose cotransporter 2 (hSGLT2) is a membrane protein responsible for glucose reabsorption from the glomerular filtrate in the proximal tubule. Inhibition of hSGLT2 has been regarded as a brand new therapeutic approach for the treatment of type 2 diabetes mellitus (T2DM) due to its non-insulin related characteristics with less side effects. Current commercially available hSGLT2 inhibitors are all C-glycoside inhibitors. Previous studies have reported that N-glycoside inhibitors have better potential to serve as new drugs due to their good metabolic stability. In addition, non-glycoside inhibitors have been shown to exhibit the capability to overcome the existing problems of current glycoside inhibitors, including low tissue permeability, poor stability and short serum half-time. Here, we aimed to discover novel N-glycoside and non-glycoside hSGLT2 inhibitors by a combination of several computational approaches. A ligand-based pharmacophore model was generated, well validated and subsequently utilized as a 3D query to identify novel hSGLT2 inhibitors from National Cancer Institute (NCI) and Traditional Chinese Medicine (TCM) databases. Finally, one N-glycoside (NSC679207) and one non-glycoside (TCM_Piperenol_A) hSGLT2 inhibitors were successfully identified, which were proven to exhibit excellent binding affinities, pharmacokinetic properties and less toxicity than the commercially available hSGLT2 inhibitor, canagliflozin, via molecular docking, ADMET prediction, molecular dynamics (MD) simulations and binding free energy calculations. All together, our results strongly suggest that these two compounds have great potential to serve as novel hSGLT2 inhibitors for the treatment of T2DM and their efficacies may be further examined by a series of in vitro and/or in vivo bioassays.
基金supported by the National Natural Science Foundation of China(Grant No.51671114)the Special Funding in the Project of the Taishan Scholar Construction Engineeringthe National Key Research Program of China(Grant No.2016YFB0300501)
文摘Molecular dynamics （MD） simulations are performed to investigate the wettability of liquid metal on the metal sub- strate. Results show that there exists different wettability on the different metal substrates, which is mainly determined by the interaction between the liquid and the substrate. The liquid metal is more likely to wet the same kind of metal substrate, which attracts the liquid metal to one side on the hybrid substrate. Exchanging the liquid metal and substrate metal has no effect on the wettability between these two metals. Moreover, the study of metal drop coalescing indicates that the metal substrate can significantly affect the coalescence behavior, in which the changeable wettability of liquid metal plays a predominant role. These studies demonstrate that the wetting behavior of liquid metal can be controlled by choosing the suitable metal substrate.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11374243 and 11574256)
文摘Control of ion transport and fluid flow through nanofluidic devices is of primary importance for energy storage and conversion, drug delivery and a wide range of biological processes. Recent development of nanotechnology, synthesis techniques, purification technologies, and experiment have led to rapid advances in simulation and modeling studies on ion transport properties. In this review, the applications of Poisson-Nernst-Plank （PNP） equations in analyzing transport properties are presented. The molecular dynamics （MD） studies of transport properties of ion and fluidic flow through nanofluidic devices are reported as well.
基金supported by Talents Introduction Foundation for Universities of Guangdong Province (GD 2011)the Science and Technology Planning Project of Guangzhou (No. 2013J4100071)
文摘The further interaction mechanism towards renin inhibitors was revealed by comparison of renin with different active inhibitors in aqueous solution.Molecular docking and molecular dynamics(MD)simulations were combined for the research.The results reflected that electrostatic and hydrophobic effects were the major interactions for renin inhibitors forming complexes with renin,and some residues were the key to the formation of complex,especially Asp38/Asp226.The factor of different activities performed in renin inhibitors was illustrated as well.For the higher active renin inhibitor,it possessed stronger affinity with renin,and its detected conformation was more extended to fit for the key binding site.This promoted the capacity to form special interactions with the key residues.While conformation of the lower active renin inhibitor performed folded in the active site of renin,the interactions to the important pocket S3sp was restricted,resulting in undesirable bioactivity.
文摘Superhydrophobic(SH)coatings are intended to resist a surface from corrosion and thereby increases the product life duration.It is also a promising solution to save cleaning costs and time by providing self-clean nature to the surface.This review article provides the most recent updates in designing SH surfaces and their characterizations adopted both in experimental and computational techniques.To gain a comprehensive perspective,the SH surfaces present in nature those are inspiring human beings to mimic such surfaces are introduced at the beginning of this article.Subsequently,different fabrication techniques undertaken recently to design artificial SH surfaces are briefly discussed.Recent progress in computations employed in the development of SH surfaces is then discussed.Next,the limitations in SH surfaces are addressed.Finally,perceptiveness of different strategies and their limitations are presented in the concluding remarks and outlook.Overall,this mini review article brings together and highlights the significant advancements in fabrication of superhydrophobic surfaces which may surely help the early-stage researchers/scientists to plan their work accordingly.
