{"title":"密度泛函理论下的分子电负性——I.由电负性均衡原理直接计算分子中的原子电荷","authors":"杨忠志 沈尔忠, Yang Zhong-Zhi Chen Er-Zhong","doi":"10.1360/ZB1995-25-2-126","DOIUrl":"https://doi.org/10.1360/ZB1995-25-2-126","url":null,"abstract":"以密度泛函理论表述的电负性及其均衡原理为基础,以组成原子电负性的调和平均为分子电负性参考取值,提出和设计了直接计算分子中原子电荷分布的新方案,避免了原算法中的多元回归和参数的多重选择,给出了分子环境下原子电负性和硬度的价态标度.本方案能更简便广泛的应用于大分子中原子电荷分布的计算,结果与ab initio STO-3G的结果符合相当好.","PeriodicalId":21648,"journal":{"name":"Science in China. Series B, Chemistry, life sciences & earth sciences","volume":"22 1","pages":"126-131"},"PeriodicalIF":0.0,"publicationDate":"1995-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76616412","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}
{"title":"Purification and partial amino acid sequences of a new presynaptic toxin and a cytotoxin from venom of pit veper Agkistrodon blomhoffii brevicaudus.","authors":"Y. Ji, L. Lu, K. Xu, H. Hattori, S. Terakawa","doi":"10.1360/YB1995-38-2-169","DOIUrl":"https://doi.org/10.1360/YB1995-38-2-169","url":null,"abstract":"The technique of the reverse-phase performance liquid chromatography (RP-HPLC) was employed to separate and purify the toxic proteins from the venom of Agkistrodon blomhoffii brevicaudus collected in China. 3 toxic proteins marked as AgTx-1, AgTx-2 and AgTx-3 consisting of about 122 amino acid residues were screened. The toxicities (LD50) of the AgTx-1, AgTx-2 and AgTx-3 were 0.075, 0.51 and 6.6 mg per kg weight of mice respectively. Toxicological experiment in the chick biventer cervicis nerve-muscle preparation showed that the acetylcholine (Ach) sensitivity of the preparation was unchanged after the total failure of the indirect contraction caused by AgTx-1 and AgTx-2, suggesting that they were presynaptic blockers, namely beta-type of snake toxins. However, the amplitude of indirect contraction of the preparation was gradually reduced due to its incomplete relaxation caused by AgTx-3, indicating that it should belong to the category of cytotoxins. The partial amino acid sequences of 3 toxins have been established. It was found in ref. [1] that the sequences of the first 32 N-terminal amino acid residues of AgTx-1 and AgTx-2, as well as beta-agkistrodotoxin (beta-AgTx) reported previously were identical (the residue at the position 30 of beta-AgTx should be Trp). In view of the similarity in toxicities, and the amounts in the venom and other properties, it was concluded that AgTx-1 should be beta-AgTx and consequently was renamed beta 1-AgTx. AgTx-2 should be the isoform of beta 1-AgTx, and correspondingly named beta 2-AgTx.","PeriodicalId":21648,"journal":{"name":"Science in China. Series B, Chemistry, life sciences & earth sciences","volume":"23 1","pages":"169-78"},"PeriodicalIF":0.0,"publicationDate":"1995-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79298828","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}
{"title":"YBa 2 Cu 3 O 7 原子簇自洽晶体场的量子化学全电子从头计算","authors":"陈念贻 刘洪霖, Chen Nian-Yi Liu Hong-Lin","doi":"10.1360/ZB1995-25-2-132","DOIUrl":"https://doi.org/10.1360/ZB1995-25-2-132","url":null,"abstract":"应用全电子HF从头计算自洽场和自洽晶体场方法计算了原子簇YBa 2 Cu 3 O 7 提出了HF表面势使非对称的原子簇具有较对称的势场,得到较为对称的电子结构、电荷分布、前线轨道和键级等信息,讨论了YBa 2 Cu 3 O 7 的化学键性质.认为单胞内存在着以共价键相连的[CuO 2 —O—CuO—O—CuO 2 ) 6.8- 的络合离子,而单胞间在c方向由离子键相连接;强调了顶角氧对CuO 2 面空穴状态的重要影响.","PeriodicalId":21648,"journal":{"name":"Science in China. Series B, Chemistry, life sciences & earth sciences","volume":"85 1","pages":"132-136"},"PeriodicalIF":0.0,"publicationDate":"1995-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78543367","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}
{"title":"Chinese squash leaf curl virus: a new whitefly-transmitted geminivirus.","authors":"Y. Hong, X. Wang, B. Tian, J. Cai","doi":"10.1360/YB1995-38-2-179","DOIUrl":"https://doi.org/10.1360/YB1995-38-2-179","url":null,"abstract":"Coat protein (CP) gene of the Chinese squash leaf curl virus (SqLCV-C) was amplified through PCR, cloned and completely sequenced. Based on the comparisons at the levels of both CP gene nucleotide and CP-deduced amino acid sequences with other geminiviruses, SqLCV-C is confirmed to be distinct from the American squash leaf curl virus (SqLCV-E). It is a new geminivirus transmitted by whitefly Bemisia tabaci, which infects dicotyledonous plants and is more closely related to the Indian cassava mosaic virus (ICMV).","PeriodicalId":21648,"journal":{"name":"Science in China. Series B, Chemistry, life sciences & earth sciences","volume":"43 1","pages":"179-86"},"PeriodicalIF":0.0,"publicationDate":"1995-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86536474","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}
{"title":"Purification and partial amino acid sequences of a new presynaptic toxin and a cytotoxin from venom of pit veper Agkistrodon blomhoffii brevicaudus.","authors":"Y Ji, L Lu, K Xu, H Hattori, S Terakawa","doi":"","DOIUrl":"","url":null,"abstract":"<p><p>The technique of the reverse-phase performance liquid chromatography (RP-HPLC) was employed to separate and purify the toxic proteins from the venom of Agkistrodon blomhoffii brevicaudus collected in China. 3 toxic proteins marked as AgTx-1, AgTx-2 and AgTx-3 consisting of about 122 amino acid residues were screened. The toxicities (LD50) of the AgTx-1, AgTx-2 and AgTx-3 were 0.075, 0.51 and 6.6 mg per kg weight of mice respectively. Toxicological experiment in the chick biventer cervicis nerve-muscle preparation showed that the acetylcholine (Ach) sensitivity of the preparation was unchanged after the total failure of the indirect contraction caused by AgTx-1 and AgTx-2, suggesting that they were presynaptic blockers, namely beta-type of snake toxins. However, the amplitude of indirect contraction of the preparation was gradually reduced due to its incomplete relaxation caused by AgTx-3, indicating that it should belong to the category of cytotoxins. The partial amino acid sequences of 3 toxins have been established. It was found in ref. [1] that the sequences of the first 32 N-terminal amino acid residues of AgTx-1 and AgTx-2, as well as beta-agkistrodotoxin (beta-AgTx) reported previously were identical (the residue at the position 30 of beta-AgTx should be Trp). In view of the similarity in toxicities, and the amounts in the venom and other properties, it was concluded that AgTx-1 should be beta-AgTx and consequently was renamed beta 1-AgTx. AgTx-2 should be the isoform of beta 1-AgTx, and correspondingly named beta 2-AgTx.</p>","PeriodicalId":21648,"journal":{"name":"Science in China. Series B, Chemistry, life sciences & earth sciences","volume":"38 2","pages":"169-78"},"PeriodicalIF":0.0,"publicationDate":"1995-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"18756093","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}
{"title":"Chinese squash leaf curl virus: a new whitefly-transmitted geminivirus.","authors":"Y Hong, X Wang, B Tian, J Cai","doi":"","DOIUrl":"","url":null,"abstract":"<p><p>Coat protein (CP) gene of the Chinese squash leaf curl virus (SqLCV-C) was amplified through PCR, cloned and completely sequenced. Based on the comparisons at the levels of both CP gene nucleotide and CP-deduced amino acid sequences with other geminiviruses, SqLCV-C is confirmed to be distinct from the American squash leaf curl virus (SqLCV-E). It is a new geminivirus transmitted by whitefly Bemisia tabaci, which infects dicotyledonous plants and is more closely related to the Indian cassava mosaic virus (ICMV).</p>","PeriodicalId":21648,"journal":{"name":"Science in China. Series B, Chemistry, life sciences & earth sciences","volume":"38 2","pages":"179-86"},"PeriodicalIF":0.0,"publicationDate":"1995-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"18756650","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}
{"title":"cDNA cloning and sequence analysis of NIb gene of soybean mosaic virus.","authors":"J Liu, X Peng, K Mang","doi":"","DOIUrl":"","url":null,"abstract":"<p><p>cDNA of soybean mosaic virus (Beijing isolate, SMV-BJ) has been synthesized, using viral genomic RNA as a template and random hexanucleotides as primers. Based on the sequences of SMV-BJ coat protein (CP) gene as well as SMV- and WMV-II-related regions, oligonucleotides were made as primers for polymerase chain reaction (PCR). NIb gene of SMV-BJ was amplified by PCR, and cloned into pBluescript SK. The complete sequence was determined. The comparison of NIb genes between SMV-BJ and WMV-II (USA) shows that similarities for nucleotide sequence reach 80.3%; and the deduced amino acid sequence, 91.3%. In consideration of the high identities in between the CP gene and the 3'-non-coding region between them, WMV-II might be considered as a watermelon strain of SMV. Besides, some unexpected sequences were found in the 3'-region of 2 NIb gene clones. Following modification and splicing, a binary vector of NIb gene has been constructed for its expression in higher plant for the purpose of studying the possible replicase-mediated resistance in polyviruses.</p>","PeriodicalId":21648,"journal":{"name":"Science in China. Series B, Chemistry, life sciences & earth sciences","volume":"38 2","pages":"160-8"},"PeriodicalIF":0.0,"publicationDate":"1995-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"18756092","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}
S Dong, W Huang, J Tong, Z Wang, S Chen, Z Chen, L Gu, X Li, J Xie
{"title":"V-J junctional sequences of T cell receptor gamma gene in acute lymphocytic leukemia.","authors":"S Dong, W Huang, J Tong, Z Wang, S Chen, Z Chen, L Gu, X Li, J Xie","doi":"","DOIUrl":"","url":null,"abstract":"<p><p>T cell receptor TCR gamma gene rearrangement in a series of acute lymphocytic leukemia (ALL) patients was studied using PCR technique. 18 V-J junctional sequences (designated by N sequence) of TCR gamma gene were amplified with the V gamma and J gamma primers, using an unsymmetrical PCR and analysed by direct sequencing, demonstrating that in Chinese ALLs, the N sequences of TCR gamma gene are indeed clone-specific. Based on the known N sequences, several oligo-nucleotides were synthesized as probes, which were specific for the leukemic clone, and were used to detect the minimal residual disease (MRD) in 4 ALL cases. The sensitivity of this method was 0.1%-0.01%.</p>","PeriodicalId":21648,"journal":{"name":"Science in China. Series B, Chemistry, life sciences & earth sciences","volume":"38 2","pages":"202-10"},"PeriodicalIF":0.0,"publicationDate":"1995-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"18756651","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}
{"title":"p10 genes of Bombyx mori nuclear polyhedrosis virus and Autographa californica multiple nuclear polyhedrosis virus.","authors":"Y. Zhang, X. Wu, Z. Li","doi":"10.1360/YB1995-38-1-50","DOIUrl":"https://doi.org/10.1360/YB1995-38-1-50","url":null,"abstract":"EcoR I-P fragment has been cloned from Autographa californica multiple nuclear polyhedrosis virus (AcMNPV) genomic DNA and used as a probe. 0.5-kb and 1.1-kb fragments including p10 gene from Bombyx mori nuclear polyhedrosis virus (BmNPV) have been hybridized. The p10 ORF was located in the EcoR I-R fragment. Initiation codon ATG of p10 from BmNPV has been mutated by PCR, and the ATG region became a Bgl II site. A novel transfer vector pBmAcPV-1 has been constructed using both the p10 5'-flanking region whose initiation codon ATG has been mutated with BmNPV and the p10 3'-flanking region of AcMNPV. The vector can recombine with not only AcMNPV DNA to express foreign gene in Sf cells, but also BmNPV DNA to express foreign gene in Bm cells. CAT gene was expressed at high level in Bm cells under the control of the mutated p10 promoter of BmNPV.","PeriodicalId":21648,"journal":{"name":"Science in China. Series B, Chemistry, life sciences & earth sciences","volume":"18 1","pages":"50-9"},"PeriodicalIF":0.0,"publicationDate":"1995-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81462067","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}