报告时间：2026年7月5日 上午9:20-10:20

报告地点：逸夫楼1537

报告人：桂升 博士（国家纳米科学中心）

报告题目：Unfitted Finite Element PB/PNP Solvers Avoiding Mesh Generation for Protein and Membrane-Channel Protein Systems

报告摘要：So far, the existing Poisson-Boltzmann (PB)/Poisson–Nernst–Planck (PNP) solvers that accurately take into account the interface jump conditions need a pre-generated body-fitted mesh (molecular surface mesh). However, qualified biomolecular surface meshing and its implementation into numerical methods remains a challenging and laborious issue, which practically hurdles the progress of further developments and applications of a bunch of numerical methods in this field. Mesh generation for membrane-channel protein systems will introduce additional challenges resulted from identification of the solvent (including the channel pore part), protein, and membrane regions. In addition, even with a molecular surface mesh, it is only a low-order approximation of the original curved surface. We present an unfitted finite element method (IPFEM) to solve the PB and PNP equations without requiring the user to generate the molecular systems' surface mesh. The Gaussian molecular surface is used to represent molecular surface, and can be automatically resolved with a high-order approximation within our method. For membrane-channel protein system, the Flood Fill Algorithm (FFA) is employed to effectively identify the ion channel protein, membrane, and ionic solvent regions. The methods are validated on benchmark problems and molecular systems.