Using polarizable POSSIM force field and fuzzy‐border continuum solvent model to calculate pKa shifts of protein residues

Our Fuzzy‐Border (FB) continuum solvent model has been extended and modified to produce hydration parameters for small molecules using POlarizable Simulations Second‐order Interaction Model (POSSIM) framework with an average error of 0.136 kcal/mol. It was then used to compute pK _a shifts for carboxylic and basic residues of the turkey ovomucoid third domain (OMTKY3) protein. The average unsigned errors in the acid and base pK _a values were 0.37 and 0.4 pH units, respectively, versus 0.58 and 0.7 pH units as calculated with a previous version of polarizable protein force field and Poisson Boltzmann continuum solvent. This POSSIM/FB result is produced with explicit refitting of the hydration parameters to the pK _a values of the carboxylic and basic residues of the OMTKY3 protein; thus, the values of the acidity constants can be viewed as additional fitting target data. In addition to calculating pK _a shifts for the OMTKY3 residues, we have studied aspartic acid residues of Rnase Sa. This was done without any further refitting of the parameters and agreement with the experimental pK _a values is within an average unsigned error of 0.65 pH units. This result included the Asp79 residue that is buried and thus has a high experimental pK _a value of 7.37 units. Thus, the presented model is capable or reproducing pK _a results for residues in an environment that is significantly different from the solvated protein surface used in the fitting. Therefore, the POSSIM force field and the FB continuum solvent parameters have been demonstrated to be sufficiently robust and transferable. © 2016 Wiley Periodicals, Inc.     

农业院校学生农村就业的利与弊

在当今社会竞争如此激烈的大环境下,高校毕业生的规模又如此的庞大,就业的压力越来越大,有一种呼声:农业院校的毕业生到农村就业是唯一途径,这种声音普遍受到社会和人们的关注。其实现在的农业院校并非以前仅仅是农业专业,因经济全球化的快速发展让农业院校在专业方向的建设上也开始多元化。再且,由于现在的毕业生都是80后、90后,去农村就业有利有弊,所以农村并不是农业院校毕业生的唯一出路。     

如何在大学历史教学中贯穿真善美教育

在当今的社会转型时期,整个社会需要重建道德价值和精神价值。因此,对大学生进行真善美的知识教育十分必要,而进行真善美综合知识教育,历史学是最适合的。在历史教学中对大学生进行＂真＂＂善＂＂美＂的知识教育,第一是利用历史学的科学功能对学生进行求真的教育,然后要利用历史学的教育功能和艺术功能对学生进行＂为善＂的教育和审美的教育,告诉他们以历史上的道德楷模和英雄人物为榜样,树立起美好的人生理想,培养好的道德操守,从而改变社会风气,重建民族精神风貌。     

Multivariate linear regression with missing values

This contribution presents and discusses an efficient algorithm for multivariate linear regression analysis of data sets with missing values. The algorithm is based on the insight that multivariate linear regression can be formulated as a set of individual univariate linear regressions. All available information is used and the calculations are explicit. The only restriction is that the independent variable matrix has to be non-singular. There is no need for imputation of interpolated or otherwise guessed values which require subsequent iterative refinement.     

A new framework for implicit restarting of the Krylov–Schur algorithm

This paper introduces a new framework for implicit restarting of the Krylov–Schur algorithm. It is shown that restarting with arbitrary polynomial filter is possible by reassigning some of the eigenvalues of the Rayleigh quotient through a rank‐one correction, implemented using only the elementary transformations (translation and similarity) of the Krylov decomposition. This framework includes the implicitly restarted Arnoldi (IRA) algorithm and the Krylov–Schur algorithm with implicit harmonic restart as special cases. Further, it reveals that the IRA algorithm can be turned into an eigenvalue assignment method. Copyright © 2014 John Wiley & Sons, Ltd.     

对“四舍六入五留双”修约规则的商榷*

数值修约是分析化学教学的重要内容。目前,主流分析化学教材均采用 “四舍六入五留双”数值修约规则。详细剖析了该规则中尾数与进舍条件的关系,指出“四舍六入五留双”修约规则中应采用“尾数的首位”而不是“尾数”设置进舍条件,否则存在逻辑错误。对比分析表明,“四舍六入五留双”以数字4、5和6为比较值设置的修约规则等价于GBT8170—2008国家标准中以数字5为比较值设置的进舍规则,但GBT8170—2008国家标准的进舍规则的逻辑、表述等优于“四舍六入五留双”规则。因此,建议分析化学教材采用GBT8170—2008国家标准规定的数值修约相关内容。     

涉及微分多项式的全纯函数的正规性

通过研究全纯函数族的正规性,给出了一个一般性的正规定则,改进了李江涛和仪洪勋的结果.设F为区域D上的全纯函数族,k为正整数,并令a(z),b(z)≠0,c(z)≠0为D上解析函数.若对(∨)f∈F,f的零点重级至少为k,且f(z)=0(→)P(f)(k) H(k) H(f,f′,…,(f(k)))=a(z),P(f(k)) H(f,f′,…,f(k)))=b(z)(→)f(z)=c(z).则F在D上正规.     

A group additivity methodology for predicting the thermochemistry of oxygen-containing organosilanes

A combinatorial approach was applied to devise a set of reference Si–C–O–H species that is used to derive group-additivity values (GAVs) for this class of molecules. The reference species include 62 stable single-bonded, 19 cyclic, and nine double-bonded Si–C–O–H species. The thermochemistry of these reference species, that is, the standard enthalpy of formation, entropy, and heat capacities covering the temperature range from 298 to 2000 K was obtained from quantum chemical calculations using several composite methods, including G4, G4MP2, and CBSQB3, and the isodesmic reaction approach. To calculate the GAVs from the ab initio based thermochemistry of the compounds in the training set, a multivariable linear regression analysis is performed. The sensitivity of GAVs to the different composite methods is discussed, and thermodynamics properties calculated via group additivity are compared with available ab initio calculated values from the literature.     

5个年龄栓皮栎热值与灰分含量的分析

不同年龄栓皮栎的灰分含量、干质量热值和去灰分热值是栓皮栎能源开发利用的重要基础。通过对5个年龄栓皮栎不同器官热值、灰分含量的分析,得出:平均灰分含量从高到低时的树龄依次为46、36、17、57、27 a;枝或干的灰分含量低于叶或皮。平均干质量热值从高到低的树龄依次为27、57、36、17、46 a;树叶、树皮、树干的干质量热值与灰分含量均呈不显著负相关,树枝的干质量热值与灰分含量间为极显著线性负相关,平均干质量热值与灰分含量呈显著线性负相关;枝或干的干质量热值均低于叶或皮。平均去灰分热值从高到低时的树龄依次为57、27、36、17、46 a;枝或干的去灰分热值均低于叶或皮。从热值与栓皮栎能源林的经营成本考虑,17、27、36、46、57 a的5个栓皮栎年龄段中,27 a可为栓皮栎能源林的理想经营年龄。     

涉及分担函数与分担值的正规定则

研究了涉及分担函数的正规定则,证明了:设F为定义在区域D内的一族亚纯函数,n,k是两个正整数,满足n≥k+3.如果对于F中任意一个函数f,(fn)(k)-z至多有一个不同的零点,则F在D内正规.此结论说明在(fn)(k)具有不动点的情形下,1990年杨乐在Notre Dame大学举行的学术会议上提出的断言仍然成立.