Equilibration. After energy minimization, all systems were heated under NVT conditions, where the temperature was raised from 0 K to 298 K over 500 ps. This was then followed by 1 ns of NPT simulation to equilibrate box densities at a pressure of 1 bar using the Monte Carlo barostat, with volume exchange attempts every 100 steps. This was then followed by a final 1 ns of NVT equilibration at 298 K. At the end of the equilibration phase, all Lewis solutes were observed to occupy the closed conformational state.