28 citations · 28 across the 2 of their papers we have counts for
3 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★ 28 cited
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…
physics.comp-ph2017
Acceleration of Linear Finite-Difference Poisson-Boltzmann Methods on Graphics Processing Units
Ruxi Qi, Wesley M. Botello-Smith, Ray Luo
Electrostatic interactions play crucial roles in biophysical processes such as protein folding and molecular recognition. Poisson-Boltzmann equation (PBE)-based models have emerged…