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physics.bio-ph2021
Machine-Learned Molecular Surface and Its Application to Implicit Solvent Simulation
Haixin Wei, Zekai Zhao, Ray Luo
Implicit solvent models, such as Poisson-Boltzmann models, play important roles in computational studies of biomolecules. A vital step in almost all implicit solvent models is to d…
physics.bio-ph2021
Estimating the Roles of Protonation and Electronic Polarization in Absolute Binding Affinity Simulations
Edward King, Ruxi Qi, Han Li +2
Accurate prediction of binding free energies is critical to streamlining the drug development and protein design process. With the advent of GPU acceleration, absolute alchemical m…