2.6k citations · 3.1k across the 14 of their papers we have counts for
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cond-mat.soft2009★ 82 cited
Dewetting-controlled binding of ligands to hydrophobic pockets
P. Setny, Z. Wang, L. -T. Cheng +3
We report on a combined atomistic molecular dynamics simulation and implicit solvent analysis of a generic hydrophobic pocket-ligand (host-guest) system. The approaching ligand ind…
cond-mat.soft2004★ 42 cited
Substrate concentration dependence of the diffusion-controlled steady-state rate constant
J. Dzubiella, J. A. McCammon
The Smoluchowski approach to diffusion-controlled reactions is generalized to interacting substrate particles by including the osmotic pressure and hydrodynamic interactions of the…