Systematic search of the potential energy surface of tetrapeptide glycine-phenylalanine- glycine-glycine (GFGG) in gas phase is conducted by a combination of PM3, HF and BHandHLYP methods. The conformational search ...Systematic search of the potential energy surface of tetrapeptide glycine-phenylalanine- glycine-glycine (GFGG) in gas phase is conducted by a combination of PM3, HF and BHandHLYP methods. The conformational search method is described in detail. The relative electronic energies, zero point vibrational energies, dipole moments, rotational constants, vertical ionization energies and the temperature dependent conformational distributions for a number of important conformers are obtained. The structural characteristics of these conformers are analyzed and it is found that the entropic effect is a dominating factor in determining the relative stabilities of the conformers. The measurements of dipole moments and some characteristic IR mode are shown to be effective approaches to verify the theoreti- cal prediction. The structures of the low energy GFGG conformers are also analyzed in their connection with the secondary structures of proteins. Similarity between the local structures of low energy GFGG conformers and the α-helix is discussed and many β- and γ-turn local structures in GFGG conformers are found.展开更多
Gob-area roof rupture movement is a key disturbance factor for gob-side entry retaining.The characteristics of gob-area sequential roof collapse of overlying strata and superposed disturbance mechanism for gob-side en...Gob-area roof rupture movement is a key disturbance factor for gob-side entry retaining.The characteristics of gob-area sequential roof collapse of overlying strata and superposed disturbance mechanism for gob-side entry retaining are obtained via physical simulation and theoretical analysis,in which the scope of disturbed strata is enlarged from main roof to fracture zone.The experiment reveals that as a working face advances,roof strata sequentially collapse from bottom to top and produce multiple disturbances to gob-side entry retaining.Key strata among the overlying strata control each collapse.Main roof subsidence is divided into three stages:flexure subsidence prior to rupture,rotational subsidence during rupture and compressive subsidence after rupture.The amounts of deformation evident in each of the three stages are 15%,55%and 30%,respectively.After the master stratum collapses,main roof subsidence approaches its maximum value.The final span of the key stratum determines the moment and cycling of gob-side entry retaining disturbances.Main roof subsidence influences the load on the filling wall.The sequential roof collapse of overlying strata results in fluctuations in the gob-side entry retaining deformation.Calculation formulae for the final span of the key stratum and the filling wall load are obtained via theoretical analysis.A control method for the stability of the gob-side entry retaining’s surrounding rock is proposed,which includes 3 measures:a“dual-layer”proactive anchorage support,roadside filling with dynamic strength matching and auxiliary support during disturbance.Finally,the gob-side entry retaining of the Xiaoqing mine E1403 working face is presented as an engineering case capable of verifying the validity of the research conclusions.展开更多
6H-SiC is an important semiconductor material. The 6H-SiC wafer is always exposed to a high-humidity environment and the effect from the absorbed water molecule and some relative adsorbates is not negligible. Here, th...6H-SiC is an important semiconductor material. The 6H-SiC wafer is always exposed to a high-humidity environment and the effect from the absorbed water molecule and some relative adsorbates is not negligible. Here, the oxygen and water molecules absorbed on the 6H-SiC(0001) surface and the dissociation process were studied with density functional theory. On the 6H-SiC(0001) surface, absorbed O2 is spontaneously dissociated into O*, which is absorbed on a hollow site, and further transforms the 6H-SiC(0001) surface into SiO2. The absorbed H2O is spontaneously broken into OH*and H*, which are both absorbed on the top of the Si atom, and OH* is further reversibly transformed into O* and H*. The H* could saturate the dangling Si bond and change the absorption type of O*, which could stabilize the 6H-SiC(0001) surface and prevent it from transforming into SiO2.展开更多
Objective:The purpose of this study was to determine the unique and universal features of microsatellite instability-high(MSI-H) colorectal cancer(CRC) and MSI-H gastric cancer(GC) in the Chinese population.Methods:A ...Objective:The purpose of this study was to determine the unique and universal features of microsatellite instability-high(MSI-H) colorectal cancer(CRC) and MSI-H gastric cancer(GC) in the Chinese population.Methods:A new panel of mononucleotide MSI markers,BAT25,BAT26,NR21,NR24,and MONO-27,was used to define MSI status in 303 CRC and 288 GC subjects.Clinicopathological features of both types of MSI-H tumors were analyzed.Methylation analysis in the hMLH1 promoter region by methylation specific polymerase chain reaction(PCR) and mutation detection of hMSH2/hMLH1 genes by denaturing high-performance liquid chromatography(DHPLC) were carried out simultaneously.Results:MSI-H CRCs and MSI-H GCs account for 11.9% and 8.0% of unselected sporadic CRCs and GCs,respectively.MSI-H CRCs are strongly characterized by early onset,right-side location,low differentiation,mucinous tumor,less infiltration,less lymphatic metastasis,and more often familial tumor.MSI-H GCs only showed site preference for the antrum and less lymphatic metastasis.Genetic and epigenetic analyses were positive in 6/36 MSI-H CRCs and 0/23 MSI-H GCs with pathological mutation in major mismatch repair genes,and in 7/36 MSI-H CRCs and 18/23 MSI-H GCs with methylated hMLH1 promoter(P<0.01),respectively.Conclusions:Although there are many differences in the genetic basis and clinicopathological features between MSI-H CRC and MSI-H GC,when compared with their microsatellite stable(MSS) counterparts,site preference and lymphatic metastasis are features common to both types of MSI-H tumors.展开更多
The bridging Re-Xe-Re bond with a remarkable stability is firstly predicted. The average binding energies for Re-Xe bond in RezCpz(PF3)4Xe with bridging Xe are calculated to be higher than that in ReCp(CO)2Xe, ReC...The bridging Re-Xe-Re bond with a remarkable stability is firstly predicted. The average binding energies for Re-Xe bond in RezCpz(PF3)4Xe with bridging Xe are calculated to be higher than that in ReCp(CO)2Xe, ReCp(CO)(PF3)Xe and ReCp(PF3)2Xe with terminal Xe. The interaction between two ReCp(PF3)2 fragments provides an additional contribution for the stability of bridging Re-Xe-Re bond. Besides, the RezCp2(PF3)4Xe isomers with bridging Xe are also stable in energy than the isomers with bridging PF3. As the terminal Re-Xe bond was found to exist in experiments, the more stable bridging Re-Xe-Re bond might be existent under similar or even milder condition.展开更多
文摘Systematic search of the potential energy surface of tetrapeptide glycine-phenylalanine- glycine-glycine (GFGG) in gas phase is conducted by a combination of PM3, HF and BHandHLYP methods. The conformational search method is described in detail. The relative electronic energies, zero point vibrational energies, dipole moments, rotational constants, vertical ionization energies and the temperature dependent conformational distributions for a number of important conformers are obtained. The structural characteristics of these conformers are analyzed and it is found that the entropic effect is a dominating factor in determining the relative stabilities of the conformers. The measurements of dipole moments and some characteristic IR mode are shown to be effective approaches to verify the theoreti- cal prediction. The structures of the low energy GFGG conformers are also analyzed in their connection with the secondary structures of proteins. Similarity between the local structures of low energy GFGG conformers and the α-helix is discussed and many β- and γ-turn local structures in GFGG conformers are found.
基金Project(51404251)supported by the National Natural Science Foundation of ChinaProject(BK20140198)supported by the Natural Science Foundation of Jiangsu Province,China+1 种基金Project(PPZY2015A046)supported by the Top-notch Academic Programs Project of Jiangsu Higher Education Institutions,ChinaProject supported by the Priority Academic Program Development of Jiangsu Higher Education Institutions,China
文摘Gob-area roof rupture movement is a key disturbance factor for gob-side entry retaining.The characteristics of gob-area sequential roof collapse of overlying strata and superposed disturbance mechanism for gob-side entry retaining are obtained via physical simulation and theoretical analysis,in which the scope of disturbed strata is enlarged from main roof to fracture zone.The experiment reveals that as a working face advances,roof strata sequentially collapse from bottom to top and produce multiple disturbances to gob-side entry retaining.Key strata among the overlying strata control each collapse.Main roof subsidence is divided into three stages:flexure subsidence prior to rupture,rotational subsidence during rupture and compressive subsidence after rupture.The amounts of deformation evident in each of the three stages are 15%,55%and 30%,respectively.After the master stratum collapses,main roof subsidence approaches its maximum value.The final span of the key stratum determines the moment and cycling of gob-side entry retaining disturbances.Main roof subsidence influences the load on the filling wall.The sequential roof collapse of overlying strata results in fluctuations in the gob-side entry retaining deformation.Calculation formulae for the final span of the key stratum and the filling wall load are obtained via theoretical analysis.A control method for the stability of the gob-side entry retaining’s surrounding rock is proposed,which includes 3 measures:a“dual-layer”proactive anchorage support,roadside filling with dynamic strength matching and auxiliary support during disturbance.Finally,the gob-side entry retaining of the Xiaoqing mine E1403 working face is presented as an engineering case capable of verifying the validity of the research conclusions.
基金supported by the Fundamental Research Project of Qinghai Province (2017-ZJ-795)
文摘6H-SiC is an important semiconductor material. The 6H-SiC wafer is always exposed to a high-humidity environment and the effect from the absorbed water molecule and some relative adsorbates is not negligible. Here, the oxygen and water molecules absorbed on the 6H-SiC(0001) surface and the dissociation process were studied with density functional theory. On the 6H-SiC(0001) surface, absorbed O2 is spontaneously dissociated into O*, which is absorbed on a hollow site, and further transforms the 6H-SiC(0001) surface into SiO2. The absorbed H2O is spontaneously broken into OH*and H*, which are both absorbed on the top of the Si atom, and OH* is further reversibly transformed into O* and H*. The H* could saturate the dangling Si bond and change the absorption type of O*, which could stabilize the 6H-SiC(0001) surface and prevent it from transforming into SiO2.
基金(No. R2090353) supported by the Zhejiang Provincial Natural Science Foundation of China
文摘Objective:The purpose of this study was to determine the unique and universal features of microsatellite instability-high(MSI-H) colorectal cancer(CRC) and MSI-H gastric cancer(GC) in the Chinese population.Methods:A new panel of mononucleotide MSI markers,BAT25,BAT26,NR21,NR24,and MONO-27,was used to define MSI status in 303 CRC and 288 GC subjects.Clinicopathological features of both types of MSI-H tumors were analyzed.Methylation analysis in the hMLH1 promoter region by methylation specific polymerase chain reaction(PCR) and mutation detection of hMSH2/hMLH1 genes by denaturing high-performance liquid chromatography(DHPLC) were carried out simultaneously.Results:MSI-H CRCs and MSI-H GCs account for 11.9% and 8.0% of unselected sporadic CRCs and GCs,respectively.MSI-H CRCs are strongly characterized by early onset,right-side location,low differentiation,mucinous tumor,less infiltration,less lymphatic metastasis,and more often familial tumor.MSI-H GCs only showed site preference for the antrum and less lymphatic metastasis.Genetic and epigenetic analyses were positive in 6/36 MSI-H CRCs and 0/23 MSI-H GCs with pathological mutation in major mismatch repair genes,and in 7/36 MSI-H CRCs and 18/23 MSI-H GCs with methylated hMLH1 promoter(P<0.01),respectively.Conclusions:Although there are many differences in the genetic basis and clinicopathological features between MSI-H CRC and MSI-H GC,when compared with their microsatellite stable(MSS) counterparts,site preference and lymphatic metastasis are features common to both types of MSI-H tumors.
基金supported by the National Natural Science Foundation of China (21273093, 21301041, 51476049)the Natural Science Foundation of Heilongjiang Province of China (B201409)the Doctoral Scientific Research Foundation of Harbin University of Commerce (13DL019)
文摘The bridging Re-Xe-Re bond with a remarkable stability is firstly predicted. The average binding energies for Re-Xe bond in RezCpz(PF3)4Xe with bridging Xe are calculated to be higher than that in ReCp(CO)2Xe, ReCp(CO)(PF3)Xe and ReCp(PF3)2Xe with terminal Xe. The interaction between two ReCp(PF3)2 fragments provides an additional contribution for the stability of bridging Re-Xe-Re bond. Besides, the RezCp2(PF3)4Xe isomers with bridging Xe are also stable in energy than the isomers with bridging PF3. As the terminal Re-Xe bond was found to exist in experiments, the more stable bridging Re-Xe-Re bond might be existent under similar or even milder condition.