ARGOS: An adaptive refinement goal‐oriented solver for the linearized Poisson–Boltzmann equation

An adaptive finite element solver for the numerical calculation of electrostatic coupling between molecules in a solvent environment is developed and tested. At heart goal-oriented posteriori error estimate coupling, derived implemented present work, that gives rise to an orders magnitude improved precision shorter computational time as compared standard difference solvers. The accuracy new ARGOS evaluated by experiments on series problems with analytically known solutions. In addition, used calculate couplings two chromophores, linked polyproline helices different lengths spike protein SARS-CoV-2 ACE2 receptor. All calculations are repeated using well-known solvers MEAD APBS, revealing advantages solver.