【摘 要】
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Recent developments for mathematical modeling and numerical simula-tion of biomolecular systems raise new demands for qualified,stable,and efficient surface
【机 构】
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DepartmentofMathematics,SoochowUniversity,China
【出 处】
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数学生物物理及分子生物学研讨会(The Mathematical Biophysics and Molecular Bi
论文部分内容阅读
Recent developments for mathematical modeling and numerical simula-tion of biomolecular systems raise new demands for qualified,stable,and efficient surface meshing,especially in implicit-solvent modeling.In our former work,we have developed an algorithm for manifold triangular meshing for large Gaussian molecular surfaces,TMSmesh.In this talk,I will introduce our recent work on a new algo-rithms to greatly improve the meshing efficiency and qualities,and implement into a new program version,TMSmesh 2.0.In the first step of TMSmesh 2.0,a new adap-tive partition and estimation algorithm is proposed to locate the cubes in which the surface are approximated by piecewise trilinear surface with controllable precision.Then,the piecewise trilinear surface is divided into single valued pieces by tracing along the fold curves,which ensures that the generated surface meshes are manifolds.Numerical test results show that TMSmesh 2.0 is capable of handling arbitrary sizes of molecules and achieves ten to hundreds of times speedup over the previous algo-rithm.The result surface meshes are manifolds and can be directly used in boundary element method(BEM)and finite element method(FEM)simulation.
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