Reliability Analysis of the Groundwater Conceptual Model

The hydrologic model is the foundation of water resource management and planning. Conceptual model is the essential component of groundwater model. Due to limited understanding of natural hydrogeological conditions, the conceptual model is always constructed incompletely. Therefore, the uncertainty in the model's output is evitable when natural groundwater field is simulated by a single groundwater model. A synthetic groundwater model is built and regarded as the true model, and three alternative conceptual models are constructed by considering incomplete hydrogeological conditions. The outputs (groundwater budget terms from boundary conditions) of these groundwater models are analyzed statistically. The results show that when the conceptual model is closer to the true hydrogeological conditions, the distributions of outputs of the groundwater model are more concentrated on the true outputs. Therefore, the more reliable the structure of the conceptual model is, the more reliable the output of the groundwater model is. Moreover, the uncertainty caused by the conceptual model cannot be compensated by parameter uncertainty.     

基于能流物流理论的农牧交错带生态治理模式研究——以内蒙古后山旱农区为例

中国北方农牧交错带的生态环境问题引起了人们广泛关注.经过多年的攻关研究,以能物流理论为指导,根据地处北方农牧交错带的后山旱农区的自然、社会、经济特征,提出了以丘陵为单元的生态治理模式.1999年对传统顺坡种植模式、人工草地模式和生态治理模式进行观测.能物流分析结果表明,生态治理模式与传统的种植模式相比,能提高太阳能利用率8.3%,提高能量输出量8.7%,提高能量转化效率19.4%,N的输出量提高26.5%,转化效率提高57.1%,P的输出量提高12.1%,转化效率提高45.0%,水分利用效率提高17.7%.人工草地模式与传统模式和生态治理模式相比,其太阳能利用率、能量输出量、能量转化效率都是最低的.治理模式产出最多,盈利最多,是经济效益最好的模式,经济效率比传统模式提高16.1%.     

基于能流物流理论的农牧交错带生态治理模式研究——以内蒙古后山旱农区为例

中国北方农牧交错带的生态环境问题引起了人们广泛关注．经过多年的攻关研究。以能物流理论为指导,根据地处北方农牧交错带的后山旱农区的自然、社会、经济特征,提出了以丘陵为单元的生态治理模式,1999年对传统顺坡种植模式、人工草地模式和生态治理模式进行观测．能物流分析结果表明。生态治理模式与传统的种植模式相比,能提高太阳能利用率8．3％,提高能量输出量8．7％,提高能量转化效率19．4％,N的输出量提高26．5％,转化效率提高57．1％,P的输出量提高12．1％,转化效率提高45．0％。水分利用效率提高17．7％．人工草地模式与传统模式和生态治理模式相比,其太阳能利用率、能量输出量、能量转化效率都是最低的．治理模式产出最多,盈利最多,是经济效益最好的模式,经济效率比传统模式提高16．1％。     

A nonparametric mixture model for cure rate estimation

Nonparametric methods have attracted less attention than their parametric counterparts for cure rate analysis. In this paper, we study a general nonparametric mixture model. The proportional hazards assumption is employed in modeling the effect of covariates on the failure time of patients who are not cured. The EM algorithm, the marginal likelihood approach, and multiple imputations are employed to estimate parameters of interest in the model. This model extends models and improves estimation methods proposed by other researchers. It also extends Cox's proportional hazards regression model by allowing a proportion of event-free patients and investigating covariate effects on that proportion. The model and its estimation method are investigated by simulations. An application to breast cancer data, including comparisons with previous analyses using a parametric model and an existing nonparametric model by other researchers, confirms the conclusions from the parametric model but not those from the existing nonparametric model.     

Butler-Volmer-Monod model for describing bio-anode polarization curves

A kinetic model of the bio-anode was developed based on a simple representation of the underlying biochemical conversions as described by enzyme kinetics, and electron transfer reactions as described by the Butler-Volmer electron transfer kinetics. This Butler-Volmer-Monod model was well able to describe the measured bio-anode polarization curves. The Butler-Volmer-Monod model was compared to the Nernst-Monod model described the experimental data significantly better. The Butler-Volmer-Monod model has the Nernst-Monod model as its full electrochemically reversible limit. Contrary to the Nernst-Monod model, the Butler-Volmer-Monod model predicts zero current at equilibrium potential. Besides, the Butler-Volmer-Monod model predicts that the apparent Monod constant is dependent on anode potential, which was supported by experimental results.     

Finite element analysis of different loading conditions for implant-supported overdentures supported by conventional or mini implants

The effect of implants’ number on overdenture stability and stress distribution in edentulous mandible, implants and overdenture was numerically investigated for implant-supported overdentures. Three models were constructed. Overdentures were connected to implants by means of ball head abutments and rubber ring. In model 1, the overdenture was retained by two conventional implants; in model 2, by four conventional implants; and in model 3, by five mini implants. The overdenture was subjected to a symmetrical load at an angle of 20 degrees to the overdenture at the canine regions and vertically at the first molars. Four different loading conditions with two total forces (120, 300 N) were considered for the numerical analysis. The overdenture displacement was about 2.2 times higher when five mini implants were used rather than four conventional implants. The lowest stress in bone bed was observed with four conventional implants. Stresses in bone were reduced by 61% in model 2 and by 6% in model 3 in comparison to model 1. The highest stress was observed with five mini implants. Stresses in implants were reduced by 76% in model 2 and 89% increased in model 3 compared to model 1. The highest implant displacement was observed with five mini implants. Implant displacements were reduced by 29% in model 2, and increased by 273% in model 3 compared to model 1. Conventional implants proved better stability for overdenture than mini implants. Regardless the type and number of implants, the stress within the bone and implants are below the critical limits.     

熟鸡肉中金黄色葡萄球菌生长预测模型的建立

【目的】研究不同浓度和不同温度条件下金黄色葡萄球菌接种在熟鸡肉中的生长情况,比较3种常见预测模型拟合的准确性,选择最适合的预测模型建立一级和二级模型,为进一步探讨建立三级模型提供数据基础。【方法】测定浓度为102、103和104 CFU/g的金黄色葡萄球菌接种在15-36°C熟鸡肉中的生长数据,使用Matlab软件分别建立修正的Gompertz、Logistic和Baranyi模型,通过比较残差和拟合度(RSS、AIC、RSE)选择最优模型,并且拟合出生长参数(迟滞期、最大比生长速率和最大细胞密度),在此基础上通过响应面方程建立二级模型。最后对模型的可靠性进行了内部和外部实验验证。【结果】36°C和29°C条件下,修正的Gompertz模型最适合;22°C和15°C条件下,最适合模型按接种浓度依次为修正的Gompertz、Logistic和Baranyi模型,综合考虑,最优模型选择修正的Gompertz模型。通过计算预测标准差(%SEP)、平方根误差(RMSE)、准确性因子(Af)和偏差因子(Bf)对建立的二级模型进行数学检验,检验结果均在可接受范围内。【结论】用修正的Gompertz方程和响应面方程建立的一、二级预测模型可以为建立三级模型提供有效、精确的基础。     

Identifying differentially expressed genes in cancer patients using a non-parameter Ising model

Identification of genes and pathways involved in diseases and physiological conditions is a major task in systems biology. In this study, we developed a novel non-parameter Ising model to integrate protein-protein interaction network and microarray data for identifying differentially expressed (DE) genes. We also proposed a simulated annealing algorithm to find the optimal configuration of the Ising model. The Ising model was applied to two breast cancer microarray data sets. The results showed that more cancer-related DE sub-networks and genes were identified by the Ising model than those by the Markov random field model. Furthermore, cross-validation experiments showed that DE genes identified by Ising model can improve classification performance compared with DE genes identified by Markov random field model.     

A one-dimensional mathematical model of collecting lymphatics coupled with an electro-fluid-mechanical contraction model and valve dynamics

We propose a one-dimensional model for collecting lymphatics coupled with a novel Electro-Fluid-Mechanical Contraction (EFMC) model for dynamical contractions, based on a modified FitzHugh–Nagumo model for action potentials. The one-dimensional model for a deformable lymphatic vessel is a nonlinear system of hyperbolic Partial Differential Equations (PDEs). The EFMC model combines the electrical activity of lymphangions (action potentials) with fluid-mechanical feedback (circumferential stretch of the lymphatic wall and wall shear stress) and lymphatic vessel wall contractions. The EFMC model is governed by four Ordinary Differential Equations (ODEs) and phenomenologically relies on: (1) environmental calcium influx, (2) stretch-activated calcium influx, and (3) contraction inhibitions induced by wall shear stresses. We carried out a stability analysis of the stationary state of the EFMC model. Contractions turn out to be triggered by the instability of the stationary state. Overall, the EFMC model allows emulating the influence of pressure and wall shear stress on the frequency of contractions observed experimentally. Lymphatic valves are modelled by extending an existing lumped-parameter model for blood vessels. Modern numerical methods are employed for the one-dimensional model (PDEs), for the EFMC model and valve dynamics (ODEs). Adopting the geometrical structure of collecting lymphatics from rat mesentery, we apply the full mathematical model to a carefully selected suite of test problems inspired by experiments. We analysed several indices of a single lymphangion for a wide range of upstream and downstream pressure combinations which included both favourable and adverse pressure gradients. The most influential model parameters were identified by performing two sensitivity analyses for favourable and adverse pressure gradients.     

用光合-蒸散耦合模型模拟冬小麦CO2通量的日变化

根据 SPAC理论建立了一个冬小麦光合和蒸散的耦合模型。冬小麦 CO2 通量包括冠层光合、呼吸和土壤呼吸。冠层光合采用了 Farquhar光合作用生化模型 ,并通过冠层阻力的参数化将光合作用与蒸腾作用耦合起来。用涡度相关方法观测了 CO2通量 ,对模型进行了验证 ,结果显示模型可以较好地模拟 CO2 通量日变化过程。对模型的敏感性分析发现日间 CO2 通量最敏感的参数是初始量子效率。其次 ,CO2 通量对光响应曲线凸度、CO2 补偿点、凋萎点和叶面积指数的变化也有着较强的敏感性 ;夜间 CO2 通量敏感的参数是最适温度下 Rubisco催化能力和暗呼吸参数     

用光合-蒸散耦合模型模拟冬小麦CO2通量的日变化

根据SPAC理论建立了一个冬小麦光合和蒸散的耦合模型.冬小麦CO2通量包括冠层光合、呼吸和土壤呼吸.冠层光合采用了Farquhar光合作用生化模型,并通过冠层阻力的参数化将光合作用与蒸腾作用耦合起来.用涡度相关方法观测了CO2通量,对模型进行了验证,结果显示模型可以较好地模拟CO2通量日变化过程.对模型的敏感性分析发现日间CO2通量最敏感的参数是初始量子效率.其次,CO2通量对光响应曲线凸度、CO2补偿点、凋萎点和叶面积指数的变化也有着较强的敏感性;夜间CO2通量敏感的参数是最适温度下Rubisco催化能力和暗呼吸参数.     

The evolutionary landscape of functional model proteins.

To study the distinct influences of structure and function on evolution, we propose a minimalist model for proteins with binding pockets, called functional model proteins, based on a shifted-HP model on a two-dimensional square lattice. These model proteins are not maximally compact and contain an empty lattice site surrounded by at least three nearest neighbors, thus providing a binding pocket. Functional model proteins possess a unique native state, cooperative folding and tolerance to mutation. Due to the explicit functionality in these models (by design), we have been able to explore their fitness or evolutionary landscapes, as characterized by the size and distribution of homologous families and by the complexity of the inter-relatedness of the functional model proteins. Mindful that these minimalist models are highly idealized and two-dimensional, functional model proteins should nevertheless provide a useful means for exploring the constraints of maintaining structure and function on the evolution of proteins.     

Parameterization of Multivariate Random Effects Models for Categorical Data

Alternative parameterizations and problems of identification and estimation of multivariate random effects models for categorical responses are investigated. The issues are illustrated in the context of the multivariate binomial logit-normal (BLN) model introduced by Coull and Agresti (2000, Biometrics 56, 73-80). We demonstrate that the BLN model is poorly identified unless proper restrictions are imposed on the parameters. Moreover, estimation of BLN models is unduly computationally complex. In the first application considered by Coull and Agresti, an identification problem results in highly unstable, highly correlated parameter estimates and large standard errors. A probit-normal version of the specified BLN model is demonstrated to be underidentified, whereas the BLN model is empirically underidentified. Identification can be achieved by constraining one of the parameters. We show that a one-factor probit model is equivalent to the probit version of the specified BLN model and that a one-factor logit model is empirically equivalent to the BLN model. Estimation is greatly simplified by using a factor model.     

Modelling of lysozyme binding to a cation exchange surface at atomic detail: the role of flexibility

Different approaches were made to predict the adsorbed orientation based on rigid, flexible, or a mixture of both models. To determine the role of flexibility during adsorption, the orientation of lysozyme adsorbed to a negatively charged ligand surface was predicted by a rigid and a flexible model based on two differing protein structures at atomic resolution. For the rigid model, the protein structures were placed at different distances from the ligand surface and the electrostatic interaction energy was calculated for all possible orientations. The results were compared to a flexible model where the binding to the ligand surface was modeled by multiple molecular dynamics simulations starting with 14 initial orientations. Different aspects of the adsorption process were not covered by the rigid model and only detectable by the flexible model. Whereas the results of the rigid model depended sensitively on the protein-surface distance and the protein structure, the preferred orientation obtained by the flexible model was closer to a previous experimental determined orientation, robust toward the initial orientation and independent of the initial protein structure. Additionally, it was possible to obtain insights into the preferred binding process of lysozyme on a negatively charged surface by the flexible model.     

构建和评估猪氨基酰化酶I的三维结构

运用同源模建的方法构建了pACY1三维结构模型,并在能量最小化后对模型进行分子动力学模拟和结构合理性评估。同源模建生成了50个原始模型,经过PROCHECK评测后,筛选出模型A、B进行能量最小化,并得到模型A1、B1。分子动力学模拟结果表明模型B1二聚体结构较稳定。PROCHECK、ProSa以及WHATIF检测结果验证了模型B1属于合理性结构。得到的猪氨基酰化酶Ⅰ(pACY1)的三维结构,为研究其结构与功能关系打下基础。     

Asymptotic analysis of a chemotactic model of bacteria colonies

An estimate of the distance between spots generated by a bacterial colony model is obtained. The model describes the morphogenesis of a spot pattern in colonies of chemotactic strains of Escherichia coli. Asymptotic methods for other cell-chemotaxis models, which have been successfully used by previous researchers, can be applied also to this model. However the calculations and the result is more complicated for this model. The result is verified by comparing it with the results by numerical computations of solutions of the model.     

Noninteracting local-structure model of folding and unfolding transition in globular proteins. II. Application to two-dimensional lattice proteins

The noninteracting local-structure model of the folding and unfolding transition in globular proteins, the formulation of which was given in the preceding paper, is applied to the analysis of the two-dimensional lattice model of proteins. The lattice model of proteins is a theoretical tool designed to study the statistical-mechanical aspect of the folding and unfolding transition. Its dynamics have been studied by a method of Monte Carlo simulation. The noninteracting local-structure model reproduces the equilibrium properties of the lattice model obtained previously by computer simulation remarkably well, when the specificity of the long-range interactions is strong. This observation indicates that the basic assumption of the noninteracting local-structure model is equivalent to the assumption of strong specificity of intramolecular interactions. It is argued that by assuming this strong specificity, we can emphasize the correct main paths of folding and unfolding transition. The way local structures grow and/or merge along the most probable path of folding in the lattice model is discussed by the noninteracting local-structure model.     

Combined age and segregated kinetic model for industrial-scale penicillin fed-batch cultivation

This paper proposes a cell age model forPenicillium chrysogenum fed-batch cultivation to supply a qualitative insight into morphology-associated dynamics. The average ages of the segregated cell populations, such as growing cells, non-growing cells and intact productive cells, were estimated by this model. A combined model was obtained by incorporating the average ages of the cell sub-populations into a known but modified segregated kinetic model from literature. For simulations, no additional effort was needed for parameter identification since the cell age model has no internal parameters. Validation of the combined model was performed by 20 charges of industrial-scale penicillin cultivation. Meanwhile, only two charge-dependent parameters were required in the combined model among approximately 20 parameters in total. The model is thus easily transformed into an adaptive model for a further application in on-line state variables prediction and optimal scheduling.     

The Continual Reassessment Method for Multiple Toxicity Grades: A Bayesian Model Selection Approach

Grade information has been considered in Yuan et al. (2007) wherein they proposed a Quasi-CRM method to incorporate the grade toxicity information in phase I trials. A potential problem with the Quasi-CRM model is that the choice of skeleton may dramatically vary the performance of the CRM model, which results in similar consequences for the Quasi-CRM model. In this paper, we propose a new model by utilizing bayesian model selection approach – Robust Quasi-CRM model – to tackle the above-mentioned pitfall with the Quasi-CRM model. The Robust Quasi-CRM model literally inherits the BMA-CRM model proposed by Yin and Yuan (2009) to consider a parallel of skeletons for Quasi-CRM. The superior performance of Robust Quasi-CRM model was demonstrated by extensive simulation studies. We conclude that the proposed method can be freely used in real practice.