216 citations · 370 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2015★ 154 cited
Quantum Chemistry for Solvated Molecules on Graphical Processing Units (GPUs)using Polarizable Continuum Models
Fang Liu, Nathan Luehr, Heather J. Kulik +1
The conductor-like polarization model (C-PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in chemical simulations. However, its applicat…
q-bio.BM2015★ 216 cited
How large should the QM region be in QM/MM calculations? The case of catechol O-methyltransferase
Heather J. Kulik, Jianyu Zhang, Judith P. Klinman +1
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in studies of enzymatic catalysis. Until recently, it has been cost prohibitive to determine the…