Feature-preserving adaptive mesh generation for molecular shape modeling and simulation
Feature-preserving adaptive mesh generation for molecular shape modeling and simulation
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DOI：
10.1016/j.jmgm.2008.01.007
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发表时间：
2008-06-01
影响因子：
2.9
通讯作者：
McCammon, J. Andrew
中科院分区：
文献类型：
--
作者：
Yu, Zeyun;Holst, Michael J.;McCammon, J. Andrew
我们描述了一系列的分子表面和体积网格生成算法。我们以分子中所有原子的中心和半径作为输入，工具链输出可用于分子形状建模和模拟的三角形和四面体网格。在多个分子上的实验表明，我们的方法具有几个理想的性质：特征保持、局部自适应、高质量和光滑(对于曲面网格)。我们还演示了一个使用有限元方法和由我们的方法生成的网格进行分子模拟的例子。所提出的方法和实现方法也适用于其他类型的输入，如3D标量体和质量较低的三角曲面网格，因此可以在广泛的应用中用于网格的生成/改进。(C)2008 Elsevier Inc.保留所有权利。
We describe a chain of algorithms for molecular surface and volumetric mesh generation. We take as inputs the centers and radii of all atoms of a molecule and the toolchain outputs both triangular and tetrahedral meshes that can be used for molecular shape modeling and simulation. Experiments on a number of molecules are demonstrated, showing that our methods possess several desirable properties: feature-preservation, local adaptivity, high quality, and smoothness (for surface meshes). We also demonstrate an example of molecular simulation using the finite element method and the meshes generated by our method. The approaches presented and their implementations are also applicable to other types of inputs such as 3D scalar volumes and triangular surface meshes with low quality, and hence can be used for generation/improvement of meshes in a broad range of applications. (C) 2008 Elsevier Inc. All rights reserved.