脑卒中患者血清中8种必需微量元素水平的研究

１１０例脑卒中患者血清中铁，锌，铜，锰，硒，铬，钴，镍的含量水平与对照组比较，结果显示：１．血清的，铜和铬的含量升高，锌，钴和镍的含量降低，两者之间的差异均有高度显著性，Ｐ〈０．０１；２．血清锰和硒的含量与对照组差异无显著性，Ｐ〉０．０５；３．在临床上述元素含量变化可用于脑座中的辅助诊断和治疗。     

急性脑血管病患者血清元素的测定

采用高频等离子体发射光谱法测定了３４例脑梗塞、３３例脑出血和对照组２７人血清锌、铜、锰、铬、镁、钼、锶、铁、钛、钡、镉和钙共１２种元素的含量。结果显示脑梗塞和脑出血组血清锌和锌／铜比值显著高于对照组；锰和钼含量仅在脑梗塞组明显增高，锶仅在脑出血组显著增高，而其它几种元素疾病组与对照组无显著性差异。伴有高血糖、高血脂和高血压的病人，其血铬含量显著降低，表明锌、锌／铜比值、锰、钼、锶、铬元素与急性脑血     

过敏性哮喘患者血清中10种必需微量元素水平的研究

３４例过敏性哮喘患者血清中铁，锌、铜，锰硒铬，钴镍，钡，钼的含量水平与对照组比较，揭示：（１）铁，铜，铬的含量升高；（２）硒，镍，钴、钒的钼的含量降低；（３）锌和锰的含量差异无显著性，Ｐ〉０．０５。     

肿瘤患者放疗前后血清八种微量元素含量的研究

对临床、病理、放射线或CT检查确诊的82名癌肿患者，在放疗前后和对42名健康人进行了微量元素铁、锌、铜、锰、硒，铬、钴、镍的分析。研究结果显示：1．癌肿患者血清铜、镍、锰、铬、钴的含量比健康人高，而血清锌、铁、硒的含量却比健康人低；2．血清Cu／Zn、Cr／Zn、Co／Zn、Ni／Zn的比值癌肿患者均比健康人高，而Fe、Zn、Se／Zn的比值却相反。因此，可根据血清铜升高、血清锌降低，血清铜／锌比值升高的特点。用于癌肿的早期诊断；3．癌肿患者放疔后血清铁、锌含量进一步下降，铜、锰、铬的含量也出现降低，唯有硒的含量有所上升。因此，放疗时应注意补充铁、锌、铜元素。     

正常妊娠与妊高征患者血清中8种必需微量元素水平的研究

７８例正常妊娠妇女和４０例妊高征患者血清中铁、锌、铜、锰、硒、铬、钴和镍的含量与健康未孕妇女比较，正常妊娠妇女和妊高征患者均是铜和锰的含量升高，铁、锌、硒、铬、钴和镍含量降低；妊高征患者与正常妊娠妇女比较，则是铁、铜和锰的含量升高，锌、硒、铬、钴和镍的含量降低。     

正常妊娠与妊高钙患者血清中8种必需微量元素水平的研究

７８例正常妊娠妇女和４０例妊高征患者血清中铁、锌、铜、锰、硒、铬钴和的含量与健康未孕妇女比较，正常妊娠妇女和妊高征患者是铜和锰的含量升高，铁、锌、硒、铬、钴和镍降低；妊高征患者与正常妊娠妇女比较，则是铁、铜和锰的含量升高、锌、硒、铬、钴和镍的含量降降低。     

高血压患者血清中铁锌铜锰硒铬含量的研究

１６５例高血压患者血清中铁，锌，铜，锰，硒，铬的含量与对照组比较，结果显示：１．微量元素铁，锌含量明显升高，而血清铜，铬含量明显降低，其差异均有高度显著性，Ｐ〈０．０１；血清锰和硒的含量，两者差异无显著性，Ｐ〉０．０１．２．上述元素含量的特点可用高血压病的早期预报和治疗。     

肺癌患者头发中的微量元素分析

分析了30例肺癌患者头发的19种微量元素，即：锌、铁、铜、钙、锰、镍，铬，钼、镉、铅，年纪最小的33岁，最大的89岁，平均年龄53．3岁，其中男22例，女8例，检测结果：肺癌患者头发微量元素锌、锰明显减低，男性肺癌病人发镍、发铬明显增高，提示肺癌的发生与人体内锌、锰的降低和镍、铬的增高有一定关系。     

116例冠心病患者血清中铜铬锰钴镍钒含量的探讨

测定了１１６例冠心病患者血清中铜、铬、锰、钴、镍、钒的含量并与正常值比较，显示含量升高才是有铬和镍，降低者有钴和钒、无差异者有铜和锰。     

116例冠心病患者血清中10种必需微量元素水平的研究

１１６例冠心病患者血清中１０种必需微量元素的含量与正常值比较，具有如下特点：（１）铁，锌、铬，镍含量升高；２硒钴，钒，钼含量降低；（３）铜和锰差异无显著性。     

HEPT类化合物的QSAR研究

为定量结构／活性相关性研究提取了量子化学参数,拓扑指数Am,分子连接性指数^mxt及疏水性常数,同时应用正交变换和最佳变量子集算法（Leaps-and-Bonds)进行了变量压缩和选择,进而实施了多元回归分析,并由此结果进行了HEPT类化合物（1－[(2-hydroxyethoxy)methyl]-6-(phenylthio)-thymine derivatives)的结构／活性关系的理论解释,进行了人工神经网络法对于该类化合物的活性预测,其结构明显好于多元回归法。     

Effect of the pH of the medium on the chemical shifts in the PMR spectra and on the distribution of the π-electron density

The dependence of the chemical shifts of the ring protons on the pH of the medium for a number of 4-hydroxyquinoline derivatives was studied by means of PMR spectroscopy. The dipolar and uncharged hydroxy forms exist in equilibrium in aqueous solutions. The effect of intramolecular hydrogen bonding on the character of the dependence of the chemical shift on the pH of the medium in the case of 3-piperidinomethyl-4-hydroxyisoquinoline was investigated. The possibility of the separate protonation of the ring nitrogen and the side-chain nitrogen in 3-piperidinomethyl-4-hydroxyisoquinoline was established. The distribution of the -electron density in 4-hydroxyisoquinoline is in good agreement with its chemical behavior.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1546–1549, November, 1971     

Effect of the pH of the medium on the chemical shifts in the PMR spectra and on the distribution of the π-electron density

The dependence of the chemical shift of the ring protons on the pH of the medium for a number of 3-hydroxyquinoline derivatives was studied by PMR spectroscopy. The regions of ionization of the molecules, which correspond to the ranges of acidic, neutral, and alkaline media, were found. In D₂O, 3-hydroxyquinoline is present only in the uncharged hydroxy form. The presence of intramolecular hydrogen bonding in 4-dimethylaminomethyl-3-hydroxyquinoline has a substantial effect on the character of the dependence of the chemical shift on the pH of the medium; the existence of separate protonation of the nitrogen atoms of the ring and the side chain of 4-dimethylaminomethyl-3-hydroxyquinoline was established. The distribution of the -electron density in the 3-hydroxyquinoline molecule is in good agreement with its chemical behavior during electrophilic substitution.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1540–1545, November, 1971.     

On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter

The theory underlying the Car-Parrinello extended-Lagrangian approach to ab initio molecular dynamics (CPMD) is reviewed and reexamined using "heavy" ice as a test system. It is emphasized that the adiabatic decoupling in CPMD is not a decoupling of electronic orbitals from the ions but only a decoupling of a subset of the orbital vibrational modes from the rest of the necessarily coupled system of orbitals and ions. Recent work [J. Chem. Phys. 116, 14 (2002)] has pointed out that, due to the orbital-ion coupling that remains once adiabatic decoupling has been achieved, a large value of the fictitious mass mu can lead to systematic errors in the computed forces in CPMD. These errors are further investigated in the present work with a focus on those parts of these errors that are not corrected simply by rescaling the masses of the ions. It is suggested that any comparison of the efficiencies of Born-Oppenheimer molecular dynamics (BOMD) and CPMD should be performed at a similar level of accuracy. If accuracy is judged according to the average magnitude of the systematic errors in the computed forces, the efficiency of BOMD compares more favorably to that of CPMD than previous comparisons have suggested.