医院岗位设置管理的做法与体会

目的 探讨医院实施岗位设置管理工作的做法,确保医院岗位设置管理工作顺利实施。方法 按照上级人事部门核准的事业单位岗位设置审核方案,结合自身实际,制定切实可行的医院岗位设置管理实施方案。结果 医院岗位设置管理工作顺利实施,效果显著。结论 要确保医院岗位设置管理工作顺利实施,领导重视是关键,全员参与是保障,公平公开是前提,按需设置是基础,激励约束是目的。     

Ab Initio Calculations of the Structure and Properties of Large Atomic Clusters

Abstract

A discussion is given of the problems involved in computing the total energy, using local density functional methods, of a cluster of atoms with a real space basis set of Gaussian orbitals. Particular attention is given to the methods used to evaluate the Hartree and exhange-correlation energies and their potentials. Several applications are described: molecular structures and properties, the bond lengths and dynamic properties of bulk silicon and diamond, the local vibratory mode of carbon in silicon, and the structures of H and H related complexes in diamond and gallium arsenide.     

Molecular set theory: A mathematical representation for chemical reaction mechanisms

The present investigation is part of a program aimed at examining the mathematical basis of reaction rate theory (Bartholomay,Bull. Math. Biophys. 20, 1958) from the point of view of individual molecular events. Certain inconsistencies resulting from the classical procedure of using stoichiometric “chemical equations” to represent the kinds of mechanisms involved are pointed out and remedies are suggested by the introduction of set-theoretic notation within the framework of a so-calledMolecular Set Theory. It is concluded that whereas ordinary algebra is a suitable basis for stoichiometry, in discussing mechanisms of chemical reactions,molecular set theory is more appropriate. This is a theory of material transformations which is patterned afterabstract set theory: the individual molecules of a chemical species and chemical transformations from one species to another correspond to the abstract concepts of elements or points of a set and their mappings into other sets respectively. The new notions ofexact molecular sequences andequivalence classes of molecules arising from this study of chemical reactions may be of purely mathematical interest when referred back to the context of abstract set theory.     

二级及以上医疗机构公共卫生职能承担现况调查

目的 了解我国二级及以上医疗机构公共卫生职能的承担情况。方法 对4个省进行实地调研,对180家二级及以上医院进行问卷调查。结果 上报医疗机构对15项公共卫生职能的承担数为0.78,发文组与设置组承担数更高。各项公共卫生工作在医疗机构的开展情况不尽相同。院内公共卫生职能管理分散。结论 建议在二级及以上医院内部单独设置公共卫生科（处）,统筹全院公卫工作,并对各级各类医疗机构的公卫职责进行重新划分。     

Docking and DFT Studies to explore the Topoisomerase II ATP Pocket employing 3-Substituted 2,6-Piperazindiones for drug design

Topoisomerases (Topos) are very important protein targets for drug design in cancer treatment. Human Topo type IIα (hTopo IIα) has been widely studied experimentally and theoretically. Here, we performed protein rigid/flexible side-chain docking to study a set of thirty-nine 3-substituted-2,6-piperazindiones (labelled 1a, (R)-[(2–20)a] and (S)-[(2–20)b]) derived from α-amino acids. To explain the ligand–protein complexes at the electronic level [using the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) energies], density functional theory calculations were carried out. Finally, to show adenosine triphosphate (ATP) binding-site constituents, the Q-SiteFinder program was used. The docking results showed that all of the test compounds bind to the ATP-binding site on hTopo IIα. Recognition is mediated by the formation of several hydrogen bond acceptors or donators. This site was the largest (631 Å³) according to the Q-SiteFinder program. When using the protein rigid docking protocol, compound 13a derived from (R)-Lys showed the highest affinity. However, when a flexible side-chain docking protocol was used, the compound with the highest affinity was 16a, derived from (R)-Trp. Frontier molecular orbital studies showed that the HOMO of the ligand interacts with the LUMO located at side-chain residues from the protein-binding site. The HOMO of the binding site interacts with the LUMO of the ligand. We conclude that some ligand properties including the hindrance effect, hydrogen bonds, π–π interactions and stereogenic centres are important for the ligand to be recognised by the ATP-binding site of hTopo IIα.     

Structures and molecular dynamics of plant waxes

Waxes from the leaves of Fagus sylvatica L. (European beech tree) and Hordeum vulgare L. (barley) have been investigated using NMR, DSC, X-ray diffraction and gas chromatographic methods. The wax from Fagus sylvatica, consisting mainly of n-alkanals, n-alkanes and 1-alkanols, has chain-lengths ranging from 20 to 52 carbon atoms with an average chain-length of 30.5 carbon atoms. The X-ray results show that the wax is to a large extent ( 70%) amorphous. The wax from the leaves of Hordeum vulgare L., consisting mainly of n-alkanols, has chain-lengths ranging from 20 to 50 carbon atoms with an average chain-length of 27.4 carbon atoms. The wax is 52% crystalline. It seems that the structure of this wax differs from those of other plant waxes that have been investigated in that the longer chains bridge the amorphous zone between two adjacent layers of crystalline material, thus linking the two layers. This linking affects the melting point of the wax noticeably. The activation energies for the different molecular motions in these waxes have been extracted from the NMR spin-lattice relaxation time measurement. Correspondence to: E. C. Reynhardt     

A New Potential Model for Carbon Dioxide from AB Initio Calculations

Abstract

Ab initio quantum chemical calculations have been carried out for carbon dioxide dimer and the results have been used to establish potential functions usable in molecular simulations. Since the intermolecular interaction in carbon dioxide is fairly weak, careful treatment is required: this study uses 6–31G* basis set and takes electron correlations by the 2nd order Møller-Plesset theory into account. The potential energy surface is elucidated using the four representative relative configurations of the dimer. A new potential function model has been proposed on the basis of these ab initio data. In the super-critical region, this model is used to calculate the PVT relation of carbon dioxide fluid by the Monte Carlo simulations and confirmed to reproduce reasonably well the experimental isotherms.     

HELANAL: A Program to Characterize Helix Geometry in Proteins

Abstract

A detailed analysis of structural and position dependent characteristic features of helices will give a better understanding of the secondary structure formation in globular proteins. Here we describe an algorithm that quantifies the geometry of helices in proteins on the basis of their C^α atoms alone. The Fortran program HELANAL can extract the helices from the PDB files and then characterises the overall geometry of each helix as being linear, curved or kinked, in terms of its local structural features, viz. local helical twist and rise, virtual torsion angle, local helix origins and bending angles between successive local helix axes. Even helices with large radius of curvature are unambiguously identified as being linear or curved. The program can also be used to differentiate a kinked helix and other motifs, such as helix-loop-helix or a helix-turn-helix (with a single residue linker) with the help of local bending angles. In addition to these, the program can also be used to characterise the helix start and end as well as other types of secondary structures.     

Estimation of the number of extreme pathways for metabolic networks

Background  

The set of extreme pathways (ExPa), {p _i }, defines the convex basis vectors used for the mathematical characterization of the null space of the stoichiometric matrix for biochemical reaction networks. ExPa analysis has been used for a number of studies to determine properties of metabolic networks as well as to obtain insight into their physiological and functional states in silico. However, the number of ExPas, p = |{p _i }|, grows with the size and complexity of the network being studied, and this poses a computational challenge. For this study, we investigated the relationship between the number of extreme pathways and simple network properties.     

Reduced surface: An efficient way to compute molecular surfaces

Because of their wide use in molecular modeling, methods to compute molecular surfaces have received a lot of interest in recent years. However, most of the proposed algorithms compute the analytical representation of only the solvent-accessible surface. There are a few programs that compute the analytical representation of the solvent-excluded surface, but they often have problems handling singular cases of self-intersecting surfaces and tend to fail on large molecules (more than 10,000 atoms). We describe here a program called MSMS, which is shown to be fast and reliable in computing molecular surfaces. It relies on the use of the reduced surface that is briefly defined here and from which the solvent-accessible and solvent-excluded surfaces are computed. The four algorithms composing MSMS are described and their complexity is analyzed. Special attention is given to the handling of self-intersecting parts of the solvent-excluded surface called singularities. The program has been compared with Connolly's program PQMS [M. L. Connolly (1993) Journal of Molecular Graphics, Vol. 11, pp. 139–141] on a set of 709 molecules taken from the Brookhaven Data Base. MSMS was able to compute topologically correct surfaces for each molecule in the set. Moreover, the actual time spent to compute surfaces is in agreement with the theoretical complexity of the program, which is shown to be O[n log(n)] for n atoms. On a Hewlett-Packard 9000/735 workstation, MSMS takes 0.73 s to produce a triangulated solvent-excluded surface for crambin (1crn, 46 residues, 327 atoms, 4772 triangles), 4.6 s for thermolysin (3tln, 316 residues, 2437 atoms, 26462 triangles), and 104.53 s for glutamine synthetase (2gls, 5676 residues, 43632 atoms, 476665 triangles). © 1996 John Wiley & Sons, Inc.     

Computer-assisted assignment of 2D1H NMR spectra of proteins: Basic algorithms and application to phoratoxin B

Summary A suite of computer programs (CLAIRE) is described which can be of assistance in the process of assigning 2D¹H NMR spectra of proteins. The programs embody a software implementation of the sequential assignment approach first developed by Wüthrich and co-workers (K. Wüthrich. G. Wider, G. Wagner and W. Braun (1982)J. Mol. Biol. 155, 311). After data-abstraction (peakpicking), the software can be used to detect patterns (spin systems), to find cross peaks between patterns in 2D NOE data sets and to generate assignments that are consistent with all available data and which satisfy a number of constraints imposed by the user. An interactive graphics program calledCONPAT is used to control the entire assignment process as well as to provide the essential feedback from the experimental NMR spectra. The algorithms are described in detail and the approach is demonstrated on a set of spectra from the mistletoe protein phoratoxin B, a homolog of crambin. The results obtained compare well with those reported earlier based entirely on a manual assignment process.     

北美刺龙葵在中国的适生区预测

【背景】北美刺龙葵是一种全球广泛分布的恶性杂草,已被列入我国进境检疫性有害生物名单。近年来北美刺龙葵不断随进口货物传入我国,明确其传入途径和适生区对控制其入侵具有重要意义。【方法】采用GIS、空间统计学、Maxent生态位模型等方法分析了北美刺龙葵的传入途径与潜在分布区,并通过ROC分析法对模型进行检验。【结果】跨区域农产品贸易是北美刺龙葵全球扩散的驱动力与传入我国的主要途径。生态模型预测结果表明,北美刺龙葵在我国具有广阔的适生区,除黑龙江、吉林、内蒙古、青海、甘肃、西藏、四川西北部以外的区域都是其在我国的适生区,其中高风险区主要集中在东部和南部沿海、西南边境和新疆的部分地区。AUC值为0.789,表明本研究建立的Maxent模型的预测能力较强,能够很好地拟合物种已知分布的环境生态位。【结论与意义】北美刺龙葵在我国的传入风险极高。基于北美刺龙葵在我国的主要传入途径与潜在扩散媒介的时空分布,划定了重点监测的区域,建议对适生区内极易传入的高风险区如港口、机场、物流中转站、加工厂等开展早期监测预警,以预防其再次入侵与进一步扩散蔓延。     

Structural and vibrational spectroscopic elucidation of sulpiride in solid state

The study on the conformational and vibrational behaviors of sulpiride molecule which is known as a neuroleptic or antipsychotic drug that is widely used clinically in the treatment of schizophrenic or depressive disorders is an important scientific and practical task. In here, a careful enough study of monomer and dimeric forms of sulpiridine {5-(aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl) ethyl]-2-methoxy-benzamide (C₁₅H₂₃N₃O₄S)} is undertaken by density functional theory (DFTB3LYP) method with the B3LYP/6-31G(d,p) basis set. The conformations of free molecule were searched by means of torsion potential energy surfaces scan studies through dihedral angles D₁ (8?N, 18C, 20C, 23?N), D₂ (18C, 20C, 23?N, 25C) and D₃ (28C, 30C, 41S, 44?N) in electronically ground state, employing 6-31G basic set. The final geometrical parameters for the obtained stable conformers were determined by means of geometry optimization, carried out at DFT/B3LYP/6-31G(d,p) theory level. Afterwards, the possible dimer forms of the molecule were formed and their energetically preferred conformations were investigated. Moreover, the effect of basis set superposition error on the structure and energy of the three energetically favourable sulpiride dimers has been determined. The optimized structural parameters of the most stable monomer and three low energy dimer forms were used in the vibrational wavenumber calculations. Raman and IR (4000–400?cm^?1) spectra of sulpiride have been recorded in the solid state. The assignment of the bands was performed based on the potential energy distribution data. The natural bond orbital analysis has been performed on both monomer and dimer geometries in order to elucidate delocalization of electron density within the molecule. The predicted frontier molecular orbital energies at DFT/B3LYP/6-31G(d,p) theory level show that charge transfer occurs within the molecule. The first-order hyperpolarizability (β₀) and related properties (μ and α) of the title molecule were also calculated.     

基于TOPSIS综合评价法的医疗保险规制措施评价

?????? 目的 评价我国医疗保险规制效果,筛选优先干预措施,为建立有效的医院规制体系提供依据。方法 运用文献研究法明确现行医疗保险规制策略,通过问卷调查法调查策略实施情况,运用加权TOPSIS综合评价法对医疗保险规制的主要策略进行多维度综合评价。 结果 医疗保险支付方式是下一步规制改革的首要内容,接下来依次为医疗保险定点机构管理及医疗保险筹资和费用补偿。结论 在促进后付制（按项目付费）向预付制转变的同时,积极探索多种支付方式的结合运用。     

对临床输血病案文书质量的调查与分析

目的 探讨临床输血病案文书的内涵质量。方法 采取随机抽查的方法对某院2009—2010年已经归档的输血病案,按卫生部“医院管理年和医疗质量万里行”活动内容进行调查。结果 发现多份病历不合格。结论 临床输血病案文书是临床医师对患者治疗过程的原始记录,是当时事态的真迹,是医疗事故或纠纷在认定是非、判明责任,以及医疗技术鉴定或司法鉴定时赖以立论的依据。因此,写好病案文书可减少医疗纠纷的发生。     

Optimization of van der Waals energy for protein side-chain placement and design

Computational determination of optimal side-chain conformations in protein structures has been a long-standing and challenging problem. Solving this problem is important for many applications including homology modeling, protein docking, and for placing small molecule ligands on protein-binding sites. Programs available as of this writing are very fast and reasonably accurate, as measured by deviations of side-chain dihedral angles; however, often due to multiple atomic clashes, they produce structures with high positive energies. This is problematic in applications where the energy values are important, for example when placing small molecules in docking applications; the relatively small binding energy of the small molecule is drowned by the large energy due to atomic clashes that hampers finding the lowest energy state of the docked ligand. To address this we have developed an algorithm for generating a set of side-chain conformations that is dense enough that at least one of its members would have a root mean-square deviation of no more than R Å from any possible side-chain conformation of the amino acid. We call such a set a side-chain cover set of order R for the amino acid. The size of the set is constrained by the energy of the interaction of the side chain to the backbone atoms. Then, side-chain cover sets are used to optimize the conformation of the side chains given the coordinates of the backbone of a protein. The method we use is based on a variety of dead-end elimination methods and the recently discovered dynamic programming algorithm for this problem. This was implemented in a computer program called Octopus where we use side-chain cover sets with very small values for R, such as 0.1 Å, which ensures that for each amino-acid side chain the set contains a conformation with a root mean-square deviation of, at most, R from the optimal conformation. The side-chain dihedral-angle accuracy of the program is comparable to other implementations; however, it has the important advantage that the structures produced by the program have negative energies that are very close to the energies of the crystal structure for all tested proteins.     

Variable-Target-Function and Build-up Procedures for the Calculation of Protein Conformation. Application to Bovine Pancreatic Trypsin Inhibitor Using Limited Simulated Nuclear Magnetic Resonance Data

Abstract

An implementation of the variable-target-function procedure, first introduced by Braun and Gō [W. Braun and N. Gō, J. Mol. Biol. 186, 611–626 (1985)], has been used to generate conformations of the small protein bovine pancreatic trypsin inhibitor (BPTI), given a limited set of simulated data that could be obtained by nuclear magnetic resonance (NMR) techniques. A hybrid strategy was also used to calculate conformations of BPTI, given the same information. In the hybrid strategy, low-energy structures of medium-size fragments (decapeptides) of BPTI were generated using the variable-target-function method, followed by restrained energy optimization. The low-energy conformations were used as a basis to build up the complete fifty-eight-residue BPTI molecule. By using the variable-target-function approach, in which energy considerations were not introduced until full conformations of the entire BPTI molecule had been generated, it was not possible to obtain calculated structures with rms deviations from the X-ray conformation of less than 1.6 Å for the α-carbons. On the other hand, with the hybrid strategy, which involved the consideration of realistic energy terms in the early stages of the calculations, it was possible to calculate low-energy conformations of BPTI with rms deviations from the X-ray structure of 1.06 to 1.50 Å for the α-carbons. When the rms deviations were computed along the amino acid sequence, it was found that there was a good correlation between deviations among the calculated structures and deviations from the X-ray structure.     

可分流长期护理机构的住院病人筛选方法与实证研究

准确测算大型医院住院患者可下沉至护理机构的数量,为合理推进分级诊疗和基层卫生资源配置提供科学性依据。方法 结合前期研究成果和专家咨询,基于住院天数、病种和转归情况,建立住院病人下沉的筛选方法,并计算可下沉的床日数。结果 样本城市2016年可下沉之护理机构的病人为5 775人次,床日为51.6万。结论 为推进住院病人下沉,建议引入评估机制完善病人转诊规则,针对下沉病人的高发病种,加强基层卫生机构相应的资源配置。同时借助长期护理保险实施,进一步促进护理病人的下沉。     

Computer assignment of the backbone resonances of labelled proteins using two-dimensional correlation experiments

Summary We present ALPS (Assignment for Labelled Protein Spectra), a flexible computer program for the automatic assignment of backbone NMR resonances of ¹⁵N/¹³C-labelled proteins. The program constructs pseudoresidues from peak-picking lists of a set of two-dimensional triple resonance experiments and uses either a systematic search or a simulated annealing-based optimization to perform the assignment. This method has been successfully tested on two-dimensional triple resonance spectra of Rhodobacter capsulatus ferrocytochrome c ₂ (116 amino acids).