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physics.comp-ph2021
A Cartesian FMM-accelerated Galerkin boundary integral Poisson-Boltzmann solver
Jiahui Chen, Johannes Tausch, Weihua Geng
The Poisson-Boltzmann model is an effective and popular approach for modeling solvated biomolecules in continuum solvent with dissolved electrolytes. In this paper, we report our r…
q-bio.BM2021★ 13 cited
MLIMC: Machine learning-based implicit-solvent Monte Carlo
Jiahui Chen, Weihua Geng, Guo-Wei Wei
Monte Carlo (MC) methods are important computational tools for molecular structure optimizations and predictions. When solvent effects are explicitly considered, MC methods become…