Methods and tools for the studies of biomolecular electrostatic interactions

Speaker: Prof. GENG Weihua (Southern Methodist University)

Venue: Room 105, Building 2, Haina Court, Zijingang Campus

Abstract: This talk reports our recent development of numerical methods and software for the studies of electrostatic interactions of solvated biomolecules. The adopted mathematical models for the physical description of biomolecular electrostatics are the Poisson-Boltzmann model and the Poisson-Nernst-Planck model at various of details. The solutions to these models are numerically challenging due to long-range pairwise interaction, complex geometry, interface discontinuity, charge singularity, large-scale computing, etc. We designed and developed methods of fast summation, mesh generation, interface treatment, charge regularity, as well as parallel computing and machine learning to address these challenges.

Contact person: Prof. ZHANG Qinghai (0015089@zju.edu.cn）