Molecular Mechanics Simulation of Recognition Identity of tRNA~(His/GUG)

本文选用经过实验验证的碱基序列 ,用简化的方式 ,构建了被水分子和镁离子修饰的核酸序列的分子模型 ,应用分子力学模拟方法对序列进行能量优化 ,对优化后序列的构象参数、成键状况和能量数据等进行了分析。对tRNAHHis GUG的识别特性作了初步的探索 ,得到了和实验结果相近的结论。此外 ,还从能力学的角度讨论了溶剂 -溶质 -溶剂相互作用形成的网状氢键网络对核酸结构稳定性的影响 ,探讨了非Crick_WatsonGU、UU配对的能力学特征并存在于被水分子和镁离子修饰的核酸序列中的GU、UU配对情况。

Optimal control with stochastic PDE constraints and uncertain controls

The optimal control of problems that are constrained by partial differential equations with uncertainties and with uncertain controls is addressed. The Lagrangian that defines the problem is postulated in terms of stochastic functions, with the control function possibly decomposed into an unknown deterministic component and a known zero-mean stochastic component. The extra freedom provided by the stochastic dimension in defining cost functionals is explored, demonstrating the scope for controlling statistical aspects of the system response. One-shot stochastic finite element methods are used to find approximate solutions to control problems. It is shown that applying the stochastic collocation finite element method to the formulated problem leads to a coupling between stochastic collocation points when a deterministic optimal control is considered or when moments are included in the cost functional, thereby forgoing the primary advantage of the collocation method over the stochastic Galerkin method for the considered problem. The application of the presented methods is demonstrated through a number of numerical examples. The presented framework is sufficiently general to also consider a class of inverse problems, and numerical examples of this type are also presented. © 2011 Elsevier B.V.

Characterizing the mechanics of cultured cell monolayers.

One-cell-thick monolayers are the simplest tissues in multicellular organisms, yet they fulfill critical roles in development and normal physiology. In early development, embryonic morphogenesis results largely from monolayer rearrangement and deformation due to internally generated forces. Later, monolayers act as physical barriers separating the internal environment from the exterior and must withstand externally applied forces. Though resisting and generating mechanical forces is an essential part of monolayer function, simple experimental methods to characterize monolayer mechanical properties are lacking. Here, we describe a system for tensile testing of freely suspended cultured monolayers that enables the examination of their mechanical behavior at multi-, uni-, and subcellular scales. Using this system, we provide measurements of monolayer elasticity and show that this is two orders of magnitude larger than the elasticity of their isolated cellular components. Monolayers could withstand more than a doubling in length before failing through rupture of intercellular junctions. Measurement of stress at fracture enabled a first estimation of the average force needed to separate cells within truly mature monolayers, approximately ninefold larger than measured in pairs of isolated cells. As in single cells, monolayer mechanical properties were strongly dependent on the integrity of the actin cytoskeleton, myosin, and intercellular adhesions interfacing adjacent cells. High magnification imaging revealed that keratin filaments became progressively stretched during extension, suggesting they participate in monolayer mechanics. This multiscale study of monolayer response to deformation enabled by our device provides the first quantitative investigation of the link between monolayer biology and mechanics.

Characteristics of blood flow in microchannels and relevant impact on modelling blood behaviour in biochip separators

This paper reports a perspective investigation of computational modelling of blood fluid in microchannel devices as a preparation for future research on fluid-structure interaction (FSI) in biofluid mechanics. The investigation is carried out through two aspects, respectively on physical behaviours of blood flow in microchannels and appropriate methodology for modelling. The physics of blood flow is targeted to the challenges for describing blood flow in microchannels, including rheology of blood fluid, suspension features of red blood cells (RBCs), laminar hydrodynamic influence and effect of surface roughness. The analysis shows that due to the hyperelastic property of RBC and its comparable dimension with microchannels, blood fluid shows complex behaviours of two phase flow. The trajectory and migration of RBCs require accurate description of RBC deformation and interaction with plasma. Following on a discussion of modelling approaches, i.e. Eulerian method and Lagrangian method, the main stream modelling methods for multiphase flow are reviewed and their suitability to blood flow is analysed. It is concluded that the key issue for blood flow modelling is how to describe the suspended blood cells, modelled by Lagrangian method, and couple them with the based flow, modelled by Eulerian method. The multiphase flow methods are thereby classified based on the number of points required for describing a particle, as follows: (i) single-point particle methods, (ii) mutli-point particle methods, (iii) functional particle methods, and (iv) fluid particle methods. While single-point particle methods concentrate on particle dynamic movement, multipoint and functional particle methods can take into account particle mechanics and thus offer more detailed information for individual particles. Fluid particle methods provide good compromise between two phases, but require additional information for particle mechanics. For furthermore detailed description, we suggest to investigate the possibility using two domain coupling method, in which particles and base flow are modelled by two separated solvers. It is expected that this paper could clarify relevant issues in numerical modelling of blood flow in microchannels and induce some considerations for modelling blood flow using multiphase flow methods. © 2012 IEEE.

Sufficient conditions for zeno behavior in lagrangian hybrid systems

This paper presents easily verifiable sufficient conditions for the existence of Zenobehavior in Lagrangian hybrid systems, i.e., hybrid systems modeling mechanical systemsundergoing impacts. © 2008 Springer-Verlag Berlin Heidelberg.

Lyapunov-like conditions for the existence of zeno behavior in hybrid and lagrangian hybrid systems

Lyapunov-like conditions that utilize generalizations of energy and barrier functions certifying Zeno behavior near Zeno equilibria are presented. To better illustrate these conditions, we will study them in the context of Lagrangian hybrid systems. Through the observation that Lagrangian hybrid systems with isolated Zeno equilibria must have a onedimensional configuration space, we utilize our Lyapunov-like conditions to obtain easily verifiable necessary and sufficient conditions for the existence of Zeno behavior in systems of this form. © 2007 IEEE.

The fluid mechanics of a two-dimensional Aaberg exhaust hood

In this paper a study of the air flow pattern created by a two-dimensional Aaberg exhaust hood local ventilation system is presented. A mathematical model of the flow, in terms of the stream function ψ, is derived analytically for both laminar and turbulent injections of fluid. Streamlines and lines of constant speed deduced from the model are examined for various values of the governing dimensionless operating parameter and predictions are given as to the area in front of the hood from which the air can be sampled. The effect of the injection of fluid on the centre-line velocity of the flow is examined and a comparison of the results with the available experimental data is given. © 1992.

Experimental and numerical investigation of fracture mechanics of bitumen beams

This work presents an experimental and numerical investigation to characterise the fracture properties of pure bitumen (the binder in asphalt paving materials). The paper is divided into two parts. The first part describes an experimental study of fracture characterisation parameters of pure bitumen as determined by three-point bend tests. The second part deals with modelling of fracture and failure of bitumen by Finite Element analysis. Fracture mechanics parameters, stress intensity factor, KIC, fracture energy, GIC, and J-integral, JIC, are used for evaluation of bitumen's fracture properties. The material constitutive model developed by Ossa et al. [40,41] which was implemented into a FE code by Costanzi [18] is combined with cohesive zone models (CZM) to simulate the fracture behaviour of pure bitumen. Experimental and numerical results are presented in the form of failure mechanism maps where ductile, brittle and brittle-ductile transition regimes of fracture behaviour are classified. The FE predictions of fracture behaviour match well with experimental results. © 2012 Elsevier Ltd.

Gaussian Approximation Potential: an interatomic potential derived from first principles Quantum Mechanics

Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the computational resources required to solve the quantum mechanical equations limits the use of Quantum Mechanics at most to a few hundreds of atoms and only to a small fraction of the available configurational space. This thesis presents the results of my research on the development of a new interatomic potential generation scheme, which we refer to as Gaussian Approximation Potentials. In our framework, the quantum mechanical potential energy surface is interpolated between a set of predetermined values at different points in atomic configurational space by a non-linear, non-parametric regression method, the Gaussian Process. To perform the fitting, we represent the atomic environments by the bispectrum, which is invariant to permutations of the atoms in the neighbourhood and to global rotations. The result is a general scheme, that allows one to generate interatomic potentials based on arbitrary quantum mechanical data. We built a series of Gaussian Approximation Potentials using data obtained from Density Functional Theory and tested the capabilities of the method. We showed that our models reproduce the quantum mechanical potential energy surface remarkably well for the group IV semiconductors, iron and gallium nitride. Our potentials, while maintaining quantum mechanical accuracy, are several orders of magnitude faster than Quantum Mechanical methods.