Atomistic insight into chondroitin‐6‐sulfate glycosaminoglycan chain through quantum mechanics calculations and molecular dynamics simulation

Chondroitin‐6‐sulfate (C6S) is a glycosaminoglycan (GAG) constituent in the extracellular matrix, which participates actively in crucial biological processes, as well as in various pathological conditions, such as atherosclerosis and cancer. Molecular interactions involving the C6S chain are therefore of considerable interest. A computational model for atomistic simulation was built. This work describes the design and validation of a force field for a C6S dodecasaccharide chain. The results of an extensive molecular dynamics simulation performed with the new force field provide a novel insight into the structure and dynamics of the C6S chain. The intramolecular H‐bonds in the disaccharide linkage region are suggested to play a major role in determining the chain structural dynamics. Moreover, the unravelling of an additional H‐bond involving the sulfate groups in C6S is interesting as changes in sulfation have been claimed to be an important factor in several diseases. The force field will prove useful for future studies of crucial interactions between C6S and various nanoassemblies. It can also be used as a basis for modeling of other GAGs. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010     

Primes of the form <Emphasis Type="Italic">x</Emphasis><Superscript>2</Superscript> + (<Emphasis Type="Italic">x</Emphasis> + 1)<Superscript>2</Superscript>. Proper divisors of composites of the same form

The aim of the present paper is to characterize prime numbers of the form n = x ² + (x + 1)² and to obtain certain proper divisors of composite numbers of the same form, i.e. divisors d of n such that 1 < d < n.      

孪生子佯谬

本文从一个新的角度来阐释孪生子佯谬的症结所在，详细分析了由于双胞胎兄弟所在参考系的不对称性导致的荒谬结论，并在两个惯性系下分别做了计算，最后的结论是相同的，并不存在矛盾，同时印证了所有的惯性系是平权的这一大前提!     

Characterization of standard embeddings between complex Grassmannians by means of varieties of minimal rational tangents

In 1993,Tsal proved that a proper holomorphic mapping f:Ω→Ω' from an irreducible bounded symmetric domainΩof rank≥2 into a bounded symmetric domainΩ' is necessarily totally geodesic provided that r':=rank(Ω')≤rank(Ω):= r,proving a conjecture of the author's motivated by Hermitian metric rigidity.As a first step in the proof,Tsai showed that df preserves almost everywhere the set of tangent vectors of rank 1.Identifying bounded symmetric domains as open subsets of their compact duals by means of the Borel embedding,this means that the germ of f at a general point preserves the varieties of minimal rational tangents(VMRTs). In another completely different direction Hwang-Mok established with very few exceptions the Cartan- Fubini extension priniciple for germs of local biholomorphisms between Fano manifolds of Picard num- ber 1,showing that the germ of map extends to a global biholomorphism provided that it preserves VMRTs.We propose to isolate the problem of characterization of special holomorphic embeddings between Fano manifolds of Picard number 1,especially in the case of classical manifolds such as ratio- nal homogeneous spaces of Picard number 1,by a non-equidimensional analogue of the Cartan-Fubini extension principle.As an illustration we show along this line that standard embeddings between com- plex Grassmann manifolds of rank≤2 can be characterized by the VMRT-preserving property and a non-degeneracy condition,giving a new proof of a result of Neretin's which on the one hand paves the way for far-reaching generalizations to the context of rational homogeneous spaces and more generally Fano manifolds of Picard number 1,on the other hand should be applicable to the study of proper holomorphic mappings between bounded domains carrying some form of geometric structures.     

向量优化问题有效解的稳定性

运用标量化的方法,通过锥正定真有效解的上半连续性讨论了无限维赋范空间中锥有效解的部分上半连续性,证明了锥有效解的通有稳定性.在此基础上,进一步证明,在Baire纲的意义下,绝大多数的向量优化问题至少存在一个锥正定真有效解是本质的有效解,换句话说,绝大多数的向量优化问题锥有效解是几乎下半连续的.     

二维双曲方程基于POD方法的降阶有限差分外推迭代格式

利用特征投影分解(POD)方法建立二维双曲型方程的一种基于POD方法的含有很少自由度但具有足够高精度的降阶有限差分外推迭代格式,给出其基于POD方法的降阶有限差分解的误差估计及基于POD方法的降阶有限差分外推迭代格式的算法实现.用一个数值例子去说明数值计算结果与理论结果相吻合.进一步说明这种基于POD方法的降阶有限差分外推迭代格式对于求解二维双曲方程是可行和有效的.     

Arc Length Estimation and the Convergence of Polynomial Curve Interpolation

When fitting parametric polynomial curves to sequences of points or derivatives we have to choose suitable parameter values at the interpolation points. This paper investigates the effect of the parameterization on the approximation order of the interpolation. We show that chord length parameter values yield full approximation order when the polynomial degree is at most three. We obtain full approximation order for arbitrary degree by developing an algorithm which generates more and more accurate approximations to arc length: the lengths of the segments of an interpolant of one degree provide parameter intervals for interpolants of degree two higher. The algorithm can also be used to estimate the length of a curve and its arc-length derivatives. AMS subject classification (2000) 65D05, 65D10     

A dual‐weighted trust‐region adaptive POD 4‐D Var applied to a finite‐volume shallow water equations model on the sphere

In this paper we study solutions of an inverse problem for a global shallow water model controlling its initial conditions specified from the 40‐yr ECMWF Re‐analysis (ERA‐40) data sets, in the presence of full or incomplete observations being assimilated in a time interval (window of assimilation) with or without background error covariance terms. As an extension of the work by Chen et al. (Int. J. Numer. Meth. Fluids 2009), we attempt to obtain a reduced order model of the above inverse problem, based on proper orthogonal decomposition (POD), referred to as POD 4D‐Var for a finite volume global shallow water equation model based on the Lin–Rood flux‐form semi‐Lagrangian semi‐implicit time integration scheme. Different approaches of POD implementation for the reduced inverse problem are compared, including a dual‐weighted method for snapshot selection coupled with a trust‐region POD adaptivity approach. Numerical results with various observational densities and background error covariance operator are also presented. The POD 4‐D Var model results combined with the trust‐region adaptivity exhibit similarity in terms of various error metrics to the full 4D Var results, but are obtained using a significantly lesser number of minimization iterations and require lesser CPU time. Based on our previous and current work, we conclude that POD 4‐D Var certainly warrants further studies, with promising potential of its extension to operational 3‐D numerical weather prediction models. Copyright © 2011 John Wiley & Sons, Ltd.     

Proper-Time Relativistic Dynamics on Hyperboloid

The dynamics of a point-like relativistic particle with respect of the proper time is formulated on the hyperboloid p ² ₀–p ²=M ² c ². The Hamilton-Jacobi equations on the hyperboloid are derived for the particles with mass (M ²=m ², m>0), for the particles with zero-mass (M=0, m>0), and for the neutrino. It is shown, in a certain factorization of the momentum, the model can be identified with Nambu's three-dimensional phase space formalism. A first quantized version of the model is formulated according to a canonical scheme of quantization (Schrödinger quantization scheme).     

On trees with a maximum proper partial 0-1 coloring containing a maximum matching

I prove that in a tree in which the distance between any two endpoints is even, there is a maximum proper partial 0-1 coloring such that the edges colored by 0 form a maximum matching.