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Molecular Insight into the Mutual Interactions of Two Transmembrane Domains of Human Glycine Receptor (TM23-GlyR), with the Lipid Bilayers 人甘氨酸受体（TM23-GlyR）两个跨膜结构域与脂质双层相互作用的分子观察
IF 1.2
Physical Chemistry Research Pub Date : 2020-09-01 DOI: 10.22036/PCR.2020.213221.1712
F. Hamedi, D. Mohammad-Aghaie
{"title":"Molecular Insight into the Mutual Interactions of Two Transmembrane Domains of Human Glycine Receptor (TM23-GlyR), with the Lipid Bilayers","authors":"F. Hamedi, D. Mohammad-Aghaie","doi":"10.22036/PCR.2020.213221.1712","DOIUrl":"https://doi.org/10.22036/PCR.2020.213221.1712","url":null,"abstract":"Appearing as a computational microscope, MD simulation can ‘zoom in’ to atomic resolution to assess detailed interactions of a membrane protein with its surrounding lipids, which play important roles in the stability and function of such proteins. This study has employed the molecular dynamics (MD) simulations, to determine the effect of added DMPC or DMTAP molecules on the structure of DPPC bilayer, and also to characterize the mutual interactions of TM23-GlyR (The second and third transmembrane domains of glycine receptor), with the pure and mixed lipid bilayers. Structural properties of DPPC bilayer, namely the order of acyl chains and the area per lipid, were affected by cationic DMTAP and zwitterionic DMPC lipids, in completely reverse ways. In the case of the mutual interactions of lipid molecules and TM23-GlyR, the cationic DMTAP lipids showed greater impact on the structural properties of this protein. On the other hand, TM23-GlyR caused clear increase in the lipid chain order, due to the positive hydrophobic mismatch. In total, this study could shed light on the effect of lipid force field, chain length, and the head group charge and size, on the lipid-protein interplay.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41651502","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Quantum Chemical and Molecular Docking Studies of Imidazole and Its Derivatives as the Active Antifungal Components against C. Albicans 咪唑及其衍生物抗白念珠菌活性成分的量子化学和分子对接研究
IF 1.2
Physical Chemistry Research Pub Date : 2020-09-01 DOI: 10.22036/PCR.2020.211251.1706
S. Slassi, H. Zaki, A. Amine, K. Yamni, M. Bouachrine
{"title":"Quantum Chemical and Molecular Docking Studies of Imidazole and Its Derivatives as the Active Antifungal Components against C. Albicans","authors":"S. Slassi, H. Zaki, A. Amine, K. Yamni, M. Bouachrine","doi":"10.22036/PCR.2020.211251.1706","DOIUrl":"https://doi.org/10.22036/PCR.2020.211251.1706","url":null,"abstract":"Heterocyclic compounds based on Imidazole are very studied today because they are promising for pharmaceuticals applications and synthetic chemistry. Thus, the synthesis, characterization, and optical properties of four different Schiff bases ligands based on imidazole named L1-L4 has been reported by many authors. These compounds have been very studied especially their antifungal properties on an important fungal specie pathogenic for humans (Candida albicans). In this study, firstly the DFT quantum chemical calculations were performed on 4 structures based on Imidazole (L1, L2, L3 and L4) to determine their structural and electronic properties and to understand the correlation that exists between structure and their properties. In the second part, the molecular docking was carried out on the most and less active compounds (L1 and L4) with their targeted proteins to explain the origin of these in silico antioxidant properties and to examine the probable binding mode of the studied compounds with the corresponding amino acid residues of protein. The theoretical results were compared with experimental data.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45487207","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
First-order Nonlinear Optical Response of C2Bn-2H n-1X (n = 14-17; X = H, Li, Na, K, F, Cl, Br) Carboranes: Insights from DFT and TD-DFT Calculations C2Bn-2H n- 1x的一阶非线性光学响应(n = 14-17)X = H, Li, Na, K, F, Cl, Br)碳硼烷:来自DFT和TD-DFT计算的启示
IF 1.2
Physical Chemistry Research Pub Date : 2020-09-01 DOI: 10.22036/PCR.2020.224934.1749
Maryam Yousefizadeh, E. Shakerzadeh, M. Bamdad
{"title":"First-order Nonlinear Optical Response of C2Bn-2H n-1X (n = 14-17; X = H, Li, Na, K, F, Cl, Br) Carboranes: Insights from DFT and TD-DFT Calculations","authors":"Maryam Yousefizadeh, E. Shakerzadeh, M. Bamdad","doi":"10.22036/PCR.2020.224934.1749","DOIUrl":"https://doi.org/10.22036/PCR.2020.224934.1749","url":null,"abstract":"Density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations were employed to investigate the electronic and nonlinear optical properties of some substituted C2Bn −2Hn (n = 14 −17) carboranes. Li, Na, K, F, Cl, Br are used as substituents. The carboranes substituted with alkali metal show considerably large first hyperpolarizability values than those of un-substituted ones. NLO response of the halogen-substituted systems is slightly enhanced. The well-known two-level model theory is investigated through TD-DFT approach to understand the origin of NLO response. This study indicates that alkali-metal substituted carboranes may be appropriate for nonlinear optical (NLO) applications.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45871295","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Functionalized Single-atom Thickness Boron Nitride Membrane for Separation of Arsenite Ion from Water: A Molecular Dynamics Simulation Study 功能化单原子厚度氮化硼膜分离水中亚砷离子的分子动力学模拟研究
IF 1.2
Physical Chemistry Research Pub Date : 2020-09-01 DOI: 10.22036/PCR.2020.222756.1742
Nasser Saadat Tabrizi, B. Vahid, J. Azamat
{"title":"Functionalized Single-atom Thickness Boron Nitride Membrane for Separation of Arsenite Ion from Water: A Molecular Dynamics Simulation Study","authors":"Nasser Saadat Tabrizi, B. Vahid, J. Azamat","doi":"10.22036/PCR.2020.222756.1742","DOIUrl":"https://doi.org/10.22036/PCR.2020.222756.1742","url":null,"abstract":"In this research, the performance of functionalized boron nitride nanosheet (BNNS) as a nanostructure membrane with single-atom thickness for the separation of arsenite ions from aqueous solution was examined by molecular dynamics simulation method. The simulated system included a functionalized BNNS placed in an ionic solution containing sodium arsenite, while the external pressures were applied to the system. For the high-water permeability and full ions rejection, the pore of BNNS was functionalized by passivizing pore edge atoms with F and H atoms. Then hydrostatic pressures in the range of 5-100 MPa was applied to the system. During the molecular dynamics simulations, water molecules and arsenite ions were monitored, and some analyses such as water flux, the density profile of water and ion, hydrogen bonds, and radial distribution function were obtained. Results showed that functionalized BNNS was able to conduct water molecules with high permeability through its pore, whereas ions were not able to pass through the pore.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49603530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Selective Oxidation of Alkenes by Dioxygen Using Modified Gold Nanoclusters 改性金纳米团簇对烯烃的选择性氧化研究
IF 1.2
Physical Chemistry Research Pub Date : 2020-09-01 DOI: 10.22036/PCR.2020.220761.1735
H. Salari, M. Gholami
{"title":"Selective Oxidation of Alkenes by Dioxygen Using Modified Gold Nanoclusters","authors":"H. Salari, M. Gholami","doi":"10.22036/PCR.2020.220761.1735","DOIUrl":"https://doi.org/10.22036/PCR.2020.220761.1735","url":null,"abstract":"Selective oxidation of cyclohexene and styrene was investigated using molecular oxygen under mild conditions. Au/TiO2 and Au/Al2O3 surfaces were impregnated with three different ionic liquids. Supported ionic liquids (ILs) gold nanocatalysts are particularly versatile catalysts for oxidation reaction with exceptionally high efficiency and significant selectivity. Improved activity is attributed to the stabilization of reaction intermediates via different interaction such as hydrogen bonding and polarity/dipolarizability between ILs and intermediates. Surface coating of obtained nanoparticles with ionic liquids is found to increase the interaction energy. The estimated rate constant decreases in the following order: [EAP] > [bmim]PF6 > [emim]EtSO4. EAP/Au/Al2O3 exhibited maximum conversion compare to other IL-impregnated catalysts. Supported ionic liquids gold nanocatalysts are active catalysts for oxidation reaction with high efficiency and selectivity.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43077579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Investigation of Physicochemical Properties of Aggregated Models of [MIM+]2[C(CN)3-]2 Ionic Liquid: A Theoretical Study [MIM+]2[C(CN)3-]2离子液体聚集模型的物理化学性质研究
IF 1.2
Physical Chemistry Research Pub Date : 2020-06-01 DOI: 10.22036/PCR.2020.209284.1703
Batoul Maki̇abadi̇, M. Zakari̇anezhad
{"title":"Investigation of Physicochemical Properties of Aggregated Models of [MIM+]2[C(CN)3-]2 Ionic Liquid: A Theoretical Study","authors":"Batoul Maki̇abadi̇, M. Zakari̇anezhad","doi":"10.22036/PCR.2020.209284.1703","DOIUrl":"https://doi.org/10.22036/PCR.2020.209284.1703","url":null,"abstract":"In present work, the aggregation behavior of ion-pairs in [MIM+]2[C(CN)3-]2 ionic liquid was investigated. The quantum chemical calculations were carried out to determine the structural parameters, interaction energies, hydrogen bonding, physical and topological properties of the clusters formed in the ionic liquid of [MIM+]2[C(CN)3-]2. The solvent effect on the stability of clusters was examined. The Gibbs free energy of solvation and the Gibbs free binding energy of clusters in various solvents were calculated. The results show that with decreasing the polarity of the solvent, the tendency to the formation of aggregate increases. Also, the solvation energies of the clusters increase with decreasing the solvent's dielectric constant. The NBO analysis was performed to evaluate the charge transfer in complexes. The AIM analysis was performed in order to characterize intermolecular interactions.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46131864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Separation of Acetic Acid from Water Using Organic Solvents: Liquid-Liquid Equilibrium Thermodynamic Investigation 用有机溶剂分离乙酸:液-液平衡热力学研究
IF 1.2
Physical Chemistry Research Pub Date : 2020-06-01 DOI: 10.22036/PCR.2020.205810.1693
Majid Mohadesi, R. Rezaei
{"title":"Separation of Acetic Acid from Water Using Organic Solvents: Liquid-Liquid Equilibrium Thermodynamic Investigation","authors":"Majid Mohadesi, R. Rezaei","doi":"10.22036/PCR.2020.205810.1693","DOIUrl":"https://doi.org/10.22036/PCR.2020.205810.1693","url":null,"abstract":"Acetic acid is one of the most important carboxylic acids which is used in many reactions, including the synthesis of acetic esters. Because of industrial and environmental advantages, the separation of acetic acid from dilute aqueous solutions has recently received much attention. In this study we investigated liquid-liquid equilibrium of a ternary system consisted of water+ acetic acid+ organic solvent at various temperatures. In this study, various thermodynamic models (Non-Random Two-Liquid (NRTL) and Universal Quasi-Chemical (UNIQUAC) models) were used to predict the composition of component in aqueous and organic phases. In these models, intermolecular interaction were considered as a binomial function of reverse temperature. The parameters of two models were determined through the optimization of an objective function. Root mean square deviations of the NRTL and UNIQUAC models to predict the composition of the components in the ternary mixture of water+ acetic acid+ organic solvent were 0.0273 and 0.0422, respectively.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45104260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
A Novel Poly(vinyl alcohol) Post-precipitation Template Synthesis and Property Tuning of Photoactive Mesoporous Nano-TiO2 新型聚乙烯醇沉淀后模板合成及光活性介孔纳米tio2性能调整
IF 1.2
Physical Chemistry Research Pub Date : 2020-06-01 DOI: 10.22036/PCR.2020.210668.1704
A. Hamisu, U. Gaya, A. Abdullah
{"title":"A Novel Poly(vinyl alcohol) Post-precipitation Template Synthesis and Property Tuning of Photoactive Mesoporous Nano-TiO2","authors":"A. Hamisu, U. Gaya, A. Abdullah","doi":"10.22036/PCR.2020.210668.1704","DOIUrl":"https://doi.org/10.22036/PCR.2020.210668.1704","url":null,"abstract":"For the first time, a facile method is introduced to obtain ultrathin, mesoporous TiO2 nanosheets by the alkali precipitation of aqueous TiCl3 in the presence of NH4OH, and in-situ templating with polyvinyl alcohol (PVA). The synthesized titania have been characterized by N2 adsorption-desorption measurements, x-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), thermo-gravimetric analysis (TGA) and ultraviolet-visible (UV-vis) spectroscopy. The obtained titania were hexagonal-like, detached, non-agglomerated, polydispersed, sub-20 nm nanodiscs. Unlike in doping methods, their surface area and pore volumes of can easily be tailored devoid of any wavelength shift, by simply tuning the amount of the template. Accordingly, their aggregation as microspheres can successfully be controlled by the templating step. The remarkable photoactivity of these nanoscopic materials has been confirmed by the degradation of aqueous methyl orange.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46223260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Adsorption and Removal Characterization of Nitrobenzene by Graphene Oxide Coated by Polythiophene Nanoparticles 聚噻吩纳米颗粒包覆氧化石墨烯对硝基苯的吸附和去除表征
IF 1.2
Physical Chemistry Research Pub Date : 2020-06-01 DOI: 10.22036/PCR.2020.208780.1700
S. Mousavi, A. Babapoor, S. Hashemi, B. Medi
{"title":"Adsorption and Removal Characterization of Nitrobenzene by Graphene Oxide Coated by Polythiophene Nanoparticles","authors":"S. Mousavi, A. Babapoor, S. Hashemi, B. Medi","doi":"10.22036/PCR.2020.208780.1700","DOIUrl":"https://doi.org/10.22036/PCR.2020.208780.1700","url":null,"abstract":"Nitrobenzene (NB) has a wide range of usages as a chemical intermediate and also as a dye in printing applications. Despite its advantages, NB is harmful to human and animals and hence is an environmental pollutant. In this research, NB removal from water was studied via adsorption on graphene oxide (GO) coated by polythiophene (PT) nanoparticles. The resulting nanocomposite was characterized by XRD, FTIR, BET, and SEM. While the FTIR tests proved successful incorporation of PT, the SEM images displayed a relatively larger surface area compared to other studies. The BET analysis confirms this finding by reporting the surface area as 917.8 m2/g for the adsorbent. The adsorption mechanism was assessed by the Langmuir and Freundlich isotherms. The results show that the Freundlich isotherm better describes the adsorption process compared to the Langmuir isotherm. On the other hand, the pseudo-second-order kinetic model better regresses the experimental results, which indicates a chemical adsorption mechanism. The adsorption-desorption behavior of the samples was evaluated at optimized pH, time, adsorbent dosage, and eluent type. The results showed that the synthesized nanocomposite can efficiently remove NB from solutions in the pH range of 5.0 to 7.0, with the maximum adsorption capacity of 15.6 mg/g.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48002575","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 11
Nickel Hydrogenation Composite Catalysts Modified by Zirconium in Competitive Benzene Hydrogenation: Effect of Modifiers 锆改性苯竞争加氢镍加氢复合催化剂：改性剂的影响
IF 1.2
Physical Chemistry Research Pub Date : 2020-06-01 DOI: 10.22036/PCR.2020.206012.1694
N. Parsafard, M. H. Peyrovi, Mahdi Abdali Hajiabadi
{"title":"Nickel Hydrogenation Composite Catalysts Modified by Zirconium in Competitive Benzene Hydrogenation: Effect of Modifiers","authors":"N. Parsafard, M. H. Peyrovi, Mahdi Abdali Hajiabadi","doi":"10.22036/PCR.2020.206012.1694","DOIUrl":"https://doi.org/10.22036/PCR.2020.206012.1694","url":null,"abstract":"A co-impregnation method was applied to the Ni/Zr-HMS/HZSM-5 catalyst (with various amounts of zirconium) during the hydrogenation of benzene. The physicochemical properties of the prepared nickel catalyst were characterized using X - ray diffraction, X - ray fluorescence, Fourier transform infrared spectroscopy, ultraviolet-visible diffuse reflectance spectroscopy, temperature-programmed desorption of ammonia, H2 chemisorption, N2 adsorption - desorption, and thermogravimetric analysis. The catalytic performance was assessed on a fixed-bed reactor (reaction temperature between 130 °C and 190 °C). The results indicated that the nickel catalyst with Si/Zr = 35 exhibited better catalytic performance and stability than others, so providing a better selectivity in long-term performance.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48719695","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
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