2 papers
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…
physics.comp-ph2020
Efficient Formulation of Polarizable Gaussian Multipole Electrostatics for Biomolecular Simulations
Haixin Wei, Ruxi Qi, Junmei Wang +3
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applicat…