Multiscale geometric modeling of macromolecules II: Lagrangian representation

Geometric modeling of biomolecules plays an essential role in the conceptualization of biolmolecular structure, function, dynamics, and transport. Qualitatively, geometric modeling offers a basis for molecular visualization, which is crucial for the understanding of molecular structure and interactions. Quantitatively, geometric modeling bridges the gap between molecular information, such as that from X‐ray, NMR, and cryo‐electron microscopy, and theoretical/mathematical models, such as molecular dynamics, the Poisson–Boltzmann equation, and the Nernst–Planck equation. In this work, we present a family of variational multiscale geometric models for macromolecular systems. Our models are able to combine multiresolution geometric modeling with multiscale electrostatic modeling in a unified variational framework. We discuss a suite of techniques for molecular surface generation, molecular surface meshing, molecular volumetric meshing, and the estimation of Hadwiger's functionals. Emphasis is given to the multiresolution representations of biomolecules and the associated multiscale electrostatic analyses as well as multiresolution curvature characterizations. The resulting fine resolution representations of a biomolecular system enable the detailed analysis of solvent–solute interaction, and ion channel dynamics, whereas our coarse resolution representations highlight the compatibility of protein‐ligand bindings and possibility of protein–protein interactions. © 2013 Wiley Periodicals, Inc.     

渐进多焦点镜片的逐点定向曲率补偿优化设计

提出一种利用逐点定向曲率补偿法对渐进多焦点镜片初始模型进行整体优化以减小周边散光区（俗称盲区）的优化设计方法。推导出自由曲面任意方向法曲率的计算公式、确定主曲率和主方向的方法,求出镜片初始模型上各点的曲率差和最大曲率方向、最小曲率方向,通过迭加由不同曲率、不同轴向微小柱面构成的自由曲面,来实现逐点定向曲率补偿,使镜片各点的曲率差适当减小,从而减小散光。给出具体优化步骤和一个优化设计实例,并进行实际加工制作与检测。对比优化前后的光焦度和散光度的面形分布图。结果表明,逐点定向曲率补偿法能有效减小渐进多焦点镜片初始模型的最大散光并明显扩大视远区清晰视觉范围。     

利用牛顿环实验测定玻璃的弹性模量

弹性模量是衡量物体抵抗形变能力的重要物理量,本文在对牛顿环这一大学物理经典实验研究的基础之上,对牛顿环仪进行了改装,从理论上分析光学平板玻璃与平凸透镜接触端暗斑大小与外力的关系。测定弹性模量,同时利用MTALAB进行数据处理。     

Mean curvatures and Gauss maps of a pair of isometric helicoidal and rotation surfaces in Minkowski 3-space

It is proved that, in Minkowski 3-space, a CSM-helicoidal surface, i.e., a helicoidal surface under cubic screw motion is isometric to a rotation surface so that helices on the helicoidal surface correspond to parallel circles on the rotation surface. By distinguishing a CSM-helicoidal surface as three cases, that is, the case of type I, the case of type II with negative and positive pitch, the relations are discussed between the mean curvatures or Gauss maps of a pair of isometric helicoidal and rotation surface. A CSM-helicoidal surface of Case 1 or 2 and its isometric rotation surface with null axis have same mean curvatures (resp. Gauss maps) if and only if they are minimal. But each pair of isometric CSM-helicoidal surface of Case 3 and rotation surface with spacelike axis have different Gauss maps.     

A curvilinear method based on minimal-memory BFGS updates

We present a new matrix-free method for the computation of negative curvature directions based on the eigenstructure of minimal-memory BFGS matrices. We determine via simple formulas the eigenvalues of these matrices and we compute the desirable eigenvectors by explicit forms. Consequently, a negative curvature direction is computed in such a way that avoids the storage and the factorization of any matrix. We propose a modification of the L-BFGS method in which no information is kept from old iterations, so that memory requirements are minimal. The proposed algorithm incorporates a curvilinear path and a linesearch procedure, which combines two search directions; a memoryless quasi-Newton direction and a direction of negative curvature. Results of numerical experiments for large scale problems are also presented.     

Mean Curvature Flow via Convex Functions on Grassmannian Manifolds

Using the convex functions on Grassmannian manifolds, the authors obtain the interior estimates for the mean curvature flow of higher codimension. Confinable properties of Gauss images under the mean curvature flow have been obtained, which reveal that if the Gauss image of the initial submanifold is contained in a certain sublevel set of the v-function, then all the Gauss images of the submanifolds under the mean curvature flow are also contained in the same sublevel set of the v-function. Under such restrictions, curvature estimates in terms of v-function composed with the Gauss map can be carried out.     

A NOTE ON THE MEAN CURVATURE FLOW IN RIEMANNIAN MANIFOLDS

Under the hypothesis of mean curvature flows of hypersurfaces, we prove that the limit of the smooth rescaling of the singularity is weakly convex. It is a generalization of the result due to G.Huisken and C. Sinestrari in. These apriori bounds are satisfied for mean convex hypersurfaces in locally symmetric Riemannian manifolds with nonnegative sectional curvature.     

由曲率函数和外力场之差支配的凸超曲面的发展

考虑由曲率函数和外力场之差支配的凸超曲面的发展.证明了外力场为常向量场时,初始超曲面的凸性是保持的,且曲率流在有限时间内爆破.对于线性外力场,初始超曲面的凸性保持.而且,若线性常数为负数,则曲率流在有限时间内收敛到一点;若线性常数为正数且初始曲率小于某一与外力场有关的常数,则曲率流光滑地存在于任意有限时间区间,并发散到无穷;若线性常数为正数且初始曲率大于某一与外力场有关的常数,则曲率流在有限时间内爆破.     

Global G-Manifold Reductions and Resolutions

The purpose of this note is to exhibit some simple and basic constructions for smooth compact transformation groups, and some of their most immediate applications to geometry.     

A geometric characteristic splitting in all dimensions

We prove the existence of a geometric characteristic submanifold for non-positively curved manifolds of any dimension greater than or equal to three. In dimension three, our result is a geometric version of the topological characteristic submanifold theorem due to Jaco, Shalen and Johannson. Received: May 20, 1996