Agonist binding of A2A adenosine receptor （A2AAR） shows protective effects against inflammatory and immune. Efforts are exerted in understanding the general mechanism and developing A2AAR selectively binding agonist...Agonist binding of A2A adenosine receptor （A2AAR） shows protective effects against inflammatory and immune. Efforts are exerted in understanding the general mechanism and developing A2AAR selectively binding agonists. Using molecular dynamics （MD） simula- tions, we have studied the interactions between A2AAR and its agonist （adenosine）, and analyzed the induced dynamic behaviors of the receptor. Key residues interacting with adenosine are identified： A63^2.61,I66^2.64,V84^3.32,L85^3.33,T88^3.36,F168^5.29,M177^5.38,L249^6.51,H250^6.52 and N253^6.55 interacting with adenosine with affinities larger than 0.5 kcal/mol. Moreover, no interaction between adenosine and L167^5.28 is observed, which supports our previous findings that L1675^5.28 is an antagonist specific binding reside. The dynamic be- haviors of agonist bound A2AAR are found to be different from apo-A2AAR in three typical functional switches： （i） tight ＂ionic lock＂ forms in adenosine-A2AAR, but it is in equilibrium between formation and breakage in apo-A2AAR; （ii） the ＂rotamer toggle switch＂, T88^3.36/F242^6.44/W246^6.48, adopted different rotameric conformations in adenosin-A2AAR and apo-A2AAR; （iii） adenosine-A2AAR has a flexible intracellular loop 2 （IC2） and s-helical IC3, while apo-A2AAR preferred s-helical IC2 and flexible IC3. Our results indicate that agonist binding induced different conformational rearrangements of these characteristic functional switches in adenosine-A2AAR and apo-A2AAR.展开更多
To understand the conformation of 1,2-dimethoxyethane (DME) in water, a system of two kinds of molecules, DME and H_2O, was focused. The interaction of various conformers of DME with water was studied by means of ab i...To understand the conformation of 1,2-dimethoxyethane (DME) in water, a system of two kinds of molecules, DME and H_2O, was focused. The interaction of various conformers of DME with water was studied by means of ab initio molecular orbital calculation with 6-31G (d) basis set. It is shown that there are two forms of interactions between the two molecules in the system, the close touched (H_2O attaches to the two oxygen atoms of DME) and the open touched (H_2O attaches to one oxygen atom of DME) structures. The conformation of DME is remarkably influenced by the interactions. Instead the ttt conformer is preferred in the gas state, with a close touched H_2O the tgt conformer becomes the most stable one. The obtained hydration energies show that the stabilized order of DME conformers by water is tgt>tgg′>ttt.展开更多
Injecting CO2into hydrocarbon reservoirs can enhance the recovery of hydrocarbon resources,and simultaneously,CO2can be stored in the rese rvoirs,reducing considerable amount of carbon emissions in the atmosphere.Howe...Injecting CO2into hydrocarbon reservoirs can enhance the recovery of hydrocarbon resources,and simultaneously,CO2can be stored in the rese rvoirs,reducing considerable amount of carbon emissions in the atmosphere.However,injected CO_(2)tends to go through fractures,high-permeability channels and streaks present in reservoirs,resulting in inefficient hydrocarbon recovery coupled with low CO_(2)storage performance.Conformance treatments with CO_(2)-resistant crosslinked polymer gels were performed in this study to mitigate the CO_(2)channeling issue and promote the synergy between enhanced oil recovery(EOR) and subsurface sequestration of CO_(2).Based on a typical low-permeability CO_(2)-flooding reservoir in China,studies were performed to investigate the EOR and CO_(2)storage performance with and without conformance treatment.The effect of permeability contrast between the channels and rese rvoir matrices,treatment size,and plugging strength on the efficiency of oil recovery and CO_(2)storage was systematically investigated.The results indicated that after conformance treatments,the CO_(2)channeling problem was mitigated during CO_(2)flooding and storage.The injected CO_(2)was more effectively utilized to recover the hydrocarbons,and entered wider spectrum of pore spaces.Consequently,more CO_(2)was trapped underground.Pronounced factors on the synergy of EOR and CO_(2)storage were figured out.Compared with the treatment size,the CO_(2)storage efficiency was more sensitive to the plugging strength of the conformance treatment materials.This observation was important for conformance treatment design in CCUS-EOR projects.According to this study,the materials should reduce the channel permeability to make the channel/matrix permeability ratio below 30.The results demonstrate the importance of conformance treatment in maximizing the performance of CCUS-EOR process to achieve both oil recovery improvement and efficient carbon storage.This study provides guidelines for successful field applications of CO_(2)transport control in CO_(2)geo-utilization and storage.展开更多
cis-1,2-Disubstituted cyclododecanes 2 were synthesized by sodium borohydride reduction of 2-monosubstituted cyclododecanones and their structures were confirmed by 1HNMR, ^13C NMR and elemental analysis. The higher c...cis-1,2-Disubstituted cyclododecanes 2 were synthesized by sodium borohydride reduction of 2-monosubstituted cyclododecanones and their structures were confirmed by 1HNMR, ^13C NMR and elemental analysis. The higher cis-selectivity of NaBH4 reduction of 2- monosubstituted cyclododecanones was rationalized by the mode of ＂corner position carbonyl participation＂. Crystal data for 2c： Mr = 263.21, monoclinic, space group P21/c, a = 1.11140（7）, b = 2.62590（17）, c = 0.91360（6） nm, β= 106.1840（10）°, V = 2.5606（3） nm^3, Dc = 1.366 g/cm^3, Z = 8, F（000） = 1104, μ（MoKα= 3.182 mm^-1, S = 0.837, the final R = 0.0460 and wR = 0.1033. Crystal X-ray diffraction analysis for 2c showed that its ring skeleton adopts [3333] conformation, in which the OH group presents at the side-exo position and the other one at the corner carbon. The 1H NMR data of 2 showed that 1-corner-R-2-side-exo-OH [3333] and 1-corner-OH-2-side-exo-R [3333] conformations coexist in dynamic equilibrium in the solution, but only the former presents in the crystal.展开更多
Troponin is a thin filament-associated regulator of vertebrate striated muscle contraction. Troponin changes its structure upon Ca2+ binding to troponin C, one of the subunits of troponin, allowing myosin to interact ...Troponin is a thin filament-associated regulator of vertebrate striated muscle contraction. Troponin changes its structure upon Ca2+ binding to troponin C, one of the subunits of troponin, allowing myosin to interact with actin. We recently elucidated the molecular characteristics of the Japanese pearl oyster Pinctada fucata troponin C (Pifuc-TnC), revealing the possibilities that Pifuc-TnC and vertebrate muscle TnC play dissimilar roles in muscle contraction. Pifuc-TnC has four EF-hand motifs, but, unlike vertebrate TnC, only one (site IV) was predicted to bind Ca2+. To confirm the number of Ca2+-binding sites in Pifuc-TnC and whether Ca2+ binding induces a conformational change, we purified the full-length protein and a variant, Pifuc-TnC-E142Q (that has a mutation in the predicted Ca2+-binding site of site IV), following their expression in laboratory E. coli. Isothermal titration calorimetry demonstrated Ca2+ binding to Pifuc-TnC, whereas Pifuc-TnC-E142Q was unable to bind Ca2+, confirming that site IV is the only Ca2+-binding site in Pifuc-TnC. Pifuc-TnC eluted in a later fraction from a gel filtration column in the presence of Ca2+ compared with the condition when Ca2+ was absent. In contrast, the elution profiles of Pifuc-TnC-E142Q were equivalent in both the presence and absence of Ca2+, suggesting that Ca2+ binding to Pifuc-TnC induces a conformational change that delays its elution from the column. UV-absorption spectral analysis revealed that binding of Ca2+ to Pifuc-TnC caused an increase in absorption at a wavelength of approximately 250 nm, possibly because phenylalanine residues had been exposed on the surface of the molecule as a result of a conformational change. Differential scanning calorimetric analyses of Pifuc-TnC showed aggregation in the presence of Ca2+ in accordance with an increase of temperature, but no aggregation was seen in the absence of Ca2+. In combination, these findings suggest that Ca2+ binding to site IV induces a conformational change in Pifuc-TnC.展开更多
Significant progress has recently been made in enhancing the power conversion efficiency(PCE)of perovskite solar cells(PSCs).The electron transport layer(ETL),as an essential component of PSCs,significantly influences...Significant progress has recently been made in enhancing the power conversion efficiency(PCE)of perovskite solar cells(PSCs).The electron transport layer(ETL),as an essential component of PSCs,significantly influences the performance of devices.Traditional spin-coating method for preparing the ETL fails to fully cover the cusp of FTO transparent conductive glass substrate,leading to direct contact between perovskite film and FTO substrate,which induces charge recombination and reduces the performance of PSCs.To address this issue,an in-situ growth method was proposed to prepare conformal SnO_(2) films on FTO glass substrates in this study.The resulting SnO_(2) films are not only dense and uniform,fully covering the cusp of the FTO glass substrates and reducing the contact area between the FTO substrates and the perovskite films,but also facilitating the formation of perovskite films with large grain sizes.Moreover,the conformal SnO_(2) films can improve the charge extraction at the SnO_(2)/perovskite interface,reduce the trap density and trap-assisted recombination in PSCs,and thus enhance the PCE of PSCs.Through comparative experiments,it is found that the PSCs with in-situ grown SnO_(2) films show an improved PCE of 21.97%,which significantly increased compared to that with spin-coated SnO_(2) films(20.93%).All above data demonstrate that the as-prepared SnO_(2) film can serve as an ideal ETL.It is worth mentioning that this method avoids the use of corrosive hydrochloric acid and toxic thioglycolic acid,and it can also be extended to ITO flexible transparent conductive substrates in the future.展开更多
Interactions between Cd 2+ ions and salmon sperm DNA were investigated via UV Vis, Circular Dichroism(CD) and FT Raman spectroscopies. The experimental results show that Cd 2+ ions can coordinate with the phosphate gr...Interactions between Cd 2+ ions and salmon sperm DNA were investigated via UV Vis, Circular Dichroism(CD) and FT Raman spectroscopies. The experimental results show that Cd 2+ ions can coordinate with the phosphate groups of DNA and thus induce conformation changes of the DNA from B to A type.展开更多
为探讨辐照处理对花生Ara h 2蛋白结构与致敏活性的影响,采用不同剂量^(60)Co-γ辐照处理分离纯化所得到的花生过敏原Ara h 2蛋白,结合紫外扫描光谱、圆二色谱(CD)和聚丙烯酰胺凝胶电泳(SDS-PAGE)评估辐照处理后Ara h 2蛋白的结构变化,...为探讨辐照处理对花生Ara h 2蛋白结构与致敏活性的影响,采用不同剂量^(60)Co-γ辐照处理分离纯化所得到的花生过敏原Ara h 2蛋白,结合紫外扫描光谱、圆二色谱(CD)和聚丙烯酰胺凝胶电泳(SDS-PAGE)评估辐照处理后Ara h 2蛋白的结构变化,并用免疫印迹法和间接酶联免疫吸附法检测辐照处理后Ara h 2的抗原性变化。结果表明,^(60)Co-γ辐照处理可以显著改变花生Ara h 2蛋白的构象,使其降解、发生交联。随着辐照剂量的增大,Ara h 2蛋白与抗体的结合能力呈逐渐下降趋势,且与蛋白紫外吸光度的增强和α-螺旋含量的降低呈现良好的相关性。当辐照剂量为10 kGy时,可基本破坏Ara h 2蛋白的结构和免疫活性。^(60)Co-γ辐照处理可以有效降低花生过敏原Ara h 2蛋白的致敏性,这为花生脱敏技术的研究提供了新思路。展开更多
文摘Agonist binding of A2A adenosine receptor （A2AAR） shows protective effects against inflammatory and immune. Efforts are exerted in understanding the general mechanism and developing A2AAR selectively binding agonists. Using molecular dynamics （MD） simula- tions, we have studied the interactions between A2AAR and its agonist （adenosine）, and analyzed the induced dynamic behaviors of the receptor. Key residues interacting with adenosine are identified： A63^2.61,I66^2.64,V84^3.32,L85^3.33,T88^3.36,F168^5.29,M177^5.38,L249^6.51,H250^6.52 and N253^6.55 interacting with adenosine with affinities larger than 0.5 kcal/mol. Moreover, no interaction between adenosine and L167^5.28 is observed, which supports our previous findings that L1675^5.28 is an antagonist specific binding reside. The dynamic be- haviors of agonist bound A2AAR are found to be different from apo-A2AAR in three typical functional switches： （i） tight ＂ionic lock＂ forms in adenosine-A2AAR, but it is in equilibrium between formation and breakage in apo-A2AAR; （ii） the ＂rotamer toggle switch＂, T88^3.36/F242^6.44/W246^6.48, adopted different rotameric conformations in adenosin-A2AAR and apo-A2AAR; （iii） adenosine-A2AAR has a flexible intracellular loop 2 （IC2） and s-helical IC3, while apo-A2AAR preferred s-helical IC2 and flexible IC3. Our results indicate that agonist binding induced different conformational rearrangements of these characteristic functional switches in adenosine-A2AAR and apo-A2AAR.
基金Supported by Polymer Physics Laboratory, Chinese Academy of Sciences, Beijing.
文摘To understand the conformation of 1,2-dimethoxyethane (DME) in water, a system of two kinds of molecules, DME and H_2O, was focused. The interaction of various conformers of DME with water was studied by means of ab initio molecular orbital calculation with 6-31G (d) basis set. It is shown that there are two forms of interactions between the two molecules in the system, the close touched (H_2O attaches to the two oxygen atoms of DME) and the open touched (H_2O attaches to one oxygen atom of DME) structures. The conformation of DME is remarkably influenced by the interactions. Instead the ttt conformer is preferred in the gas state, with a close touched H_2O the tgt conformer becomes the most stable one. The obtained hydration energies show that the stabilized order of DME conformers by water is tgt>tgg′>ttt.
基金supported by Science Foundation of China University of Petroleum,Beijing(No.2462022BJRC001,2462021YJRC012)the funding from State Key Laboratory of Petroleum Resources and Prospecting(No.PRP/indep-1-2103)
文摘Injecting CO2into hydrocarbon reservoirs can enhance the recovery of hydrocarbon resources,and simultaneously,CO2can be stored in the rese rvoirs,reducing considerable amount of carbon emissions in the atmosphere.However,injected CO_(2)tends to go through fractures,high-permeability channels and streaks present in reservoirs,resulting in inefficient hydrocarbon recovery coupled with low CO_(2)storage performance.Conformance treatments with CO_(2)-resistant crosslinked polymer gels were performed in this study to mitigate the CO_(2)channeling issue and promote the synergy between enhanced oil recovery(EOR) and subsurface sequestration of CO_(2).Based on a typical low-permeability CO_(2)-flooding reservoir in China,studies were performed to investigate the EOR and CO_(2)storage performance with and without conformance treatment.The effect of permeability contrast between the channels and rese rvoir matrices,treatment size,and plugging strength on the efficiency of oil recovery and CO_(2)storage was systematically investigated.The results indicated that after conformance treatments,the CO_(2)channeling problem was mitigated during CO_(2)flooding and storage.The injected CO_(2)was more effectively utilized to recover the hydrocarbons,and entered wider spectrum of pore spaces.Consequently,more CO_(2)was trapped underground.Pronounced factors on the synergy of EOR and CO_(2)storage were figured out.Compared with the treatment size,the CO_(2)storage efficiency was more sensitive to the plugging strength of the conformance treatment materials.This observation was important for conformance treatment design in CCUS-EOR projects.According to this study,the materials should reduce the channel permeability to make the channel/matrix permeability ratio below 30.The results demonstrate the importance of conformance treatment in maximizing the performance of CCUS-EOR process to achieve both oil recovery improvement and efficient carbon storage.This study provides guidelines for successful field applications of CO_(2)transport control in CO_(2)geo-utilization and storage.
基金Presented in part at the Third National Symposium of the Chinese Chemical Society on Organic Chemistry, Lanzhou, China, August, 2004 (for abstract, see Chin. J. Org. Chem., 2004, Suppl. 365)This project was supported by the National Natural Science Foundation of China (No. 20072053)
文摘cis-1,2-Disubstituted cyclododecanes 2 were synthesized by sodium borohydride reduction of 2-monosubstituted cyclododecanones and their structures were confirmed by 1HNMR, ^13C NMR and elemental analysis. The higher cis-selectivity of NaBH4 reduction of 2- monosubstituted cyclododecanones was rationalized by the mode of ＂corner position carbonyl participation＂. Crystal data for 2c： Mr = 263.21, monoclinic, space group P21/c, a = 1.11140（7）, b = 2.62590（17）, c = 0.91360（6） nm, β= 106.1840（10）°, V = 2.5606（3） nm^3, Dc = 1.366 g/cm^3, Z = 8, F（000） = 1104, μ（MoKα= 3.182 mm^-1, S = 0.837, the final R = 0.0460 and wR = 0.1033. Crystal X-ray diffraction analysis for 2c showed that its ring skeleton adopts [3333] conformation, in which the OH group presents at the side-exo position and the other one at the corner carbon. The 1H NMR data of 2 showed that 1-corner-R-2-side-exo-OH [3333] and 1-corner-OH-2-side-exo-R [3333] conformations coexist in dynamic equilibrium in the solution, but only the former presents in the crystal.
文摘Troponin is a thin filament-associated regulator of vertebrate striated muscle contraction. Troponin changes its structure upon Ca2+ binding to troponin C, one of the subunits of troponin, allowing myosin to interact with actin. We recently elucidated the molecular characteristics of the Japanese pearl oyster Pinctada fucata troponin C (Pifuc-TnC), revealing the possibilities that Pifuc-TnC and vertebrate muscle TnC play dissimilar roles in muscle contraction. Pifuc-TnC has four EF-hand motifs, but, unlike vertebrate TnC, only one (site IV) was predicted to bind Ca2+. To confirm the number of Ca2+-binding sites in Pifuc-TnC and whether Ca2+ binding induces a conformational change, we purified the full-length protein and a variant, Pifuc-TnC-E142Q (that has a mutation in the predicted Ca2+-binding site of site IV), following their expression in laboratory E. coli. Isothermal titration calorimetry demonstrated Ca2+ binding to Pifuc-TnC, whereas Pifuc-TnC-E142Q was unable to bind Ca2+, confirming that site IV is the only Ca2+-binding site in Pifuc-TnC. Pifuc-TnC eluted in a later fraction from a gel filtration column in the presence of Ca2+ compared with the condition when Ca2+ was absent. In contrast, the elution profiles of Pifuc-TnC-E142Q were equivalent in both the presence and absence of Ca2+, suggesting that Ca2+ binding to Pifuc-TnC induces a conformational change that delays its elution from the column. UV-absorption spectral analysis revealed that binding of Ca2+ to Pifuc-TnC caused an increase in absorption at a wavelength of approximately 250 nm, possibly because phenylalanine residues had been exposed on the surface of the molecule as a result of a conformational change. Differential scanning calorimetric analyses of Pifuc-TnC showed aggregation in the presence of Ca2+ in accordance with an increase of temperature, but no aggregation was seen in the absence of Ca2+. In combination, these findings suggest that Ca2+ binding to site IV induces a conformational change in Pifuc-TnC.
基金Space Application System of China Manned Space Program。
文摘Significant progress has recently been made in enhancing the power conversion efficiency(PCE)of perovskite solar cells(PSCs).The electron transport layer(ETL),as an essential component of PSCs,significantly influences the performance of devices.Traditional spin-coating method for preparing the ETL fails to fully cover the cusp of FTO transparent conductive glass substrate,leading to direct contact between perovskite film and FTO substrate,which induces charge recombination and reduces the performance of PSCs.To address this issue,an in-situ growth method was proposed to prepare conformal SnO_(2) films on FTO glass substrates in this study.The resulting SnO_(2) films are not only dense and uniform,fully covering the cusp of the FTO glass substrates and reducing the contact area between the FTO substrates and the perovskite films,but also facilitating the formation of perovskite films with large grain sizes.Moreover,the conformal SnO_(2) films can improve the charge extraction at the SnO_(2)/perovskite interface,reduce the trap density and trap-assisted recombination in PSCs,and thus enhance the PCE of PSCs.Through comparative experiments,it is found that the PSCs with in-situ grown SnO_(2) films show an improved PCE of 21.97%,which significantly increased compared to that with spin-coated SnO_(2) films(20.93%).All above data demonstrate that the as-prepared SnO_(2) film can serve as an ideal ETL.It is worth mentioning that this method avoids the use of corrosive hydrochloric acid and toxic thioglycolic acid,and it can also be extended to ITO flexible transparent conductive substrates in the future.
文摘Interactions between Cd 2+ ions and salmon sperm DNA were investigated via UV Vis, Circular Dichroism(CD) and FT Raman spectroscopies. The experimental results show that Cd 2+ ions can coordinate with the phosphate groups of DNA and thus induce conformation changes of the DNA from B to A type.
文摘为探讨辐照处理对花生Ara h 2蛋白结构与致敏活性的影响,采用不同剂量^(60)Co-γ辐照处理分离纯化所得到的花生过敏原Ara h 2蛋白,结合紫外扫描光谱、圆二色谱(CD)和聚丙烯酰胺凝胶电泳(SDS-PAGE)评估辐照处理后Ara h 2蛋白的结构变化,并用免疫印迹法和间接酶联免疫吸附法检测辐照处理后Ara h 2的抗原性变化。结果表明,^(60)Co-γ辐照处理可以显著改变花生Ara h 2蛋白的构象,使其降解、发生交联。随着辐照剂量的增大,Ara h 2蛋白与抗体的结合能力呈逐渐下降趋势,且与蛋白紫外吸光度的增强和α-螺旋含量的降低呈现良好的相关性。当辐照剂量为10 kGy时,可基本破坏Ara h 2蛋白的结构和免疫活性。^(60)Co-γ辐照处理可以有效降低花生过敏原Ara h 2蛋白的致敏性,这为花生脱敏技术的研究提供了新思路。
