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
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…
q-bio.BM2018
Computational Analysis for the Rational Design of Anti-Amyloid Beta (ABeta) Antibodies
D'Artagnan Greene, Theodora Po, Jennifer Pan +2
Alzheimer's Disease (AD) is a neurodegenerative disorder that lacks effective treatment options. Anti-amyloid beta (ABeta) antibodies are the leading drug candidates to treat AD, b…