. 2014 Jul 3;10:1513–1523. doi: 10.3762/bjoc.10.156

Table 1.

Summary of the simulations used in this work. All replicates were run for 100 ns.

Solute	Simulation method	Solvent	Protonation state	pH	Replicates

receptor	Constant-pH MD	Water (1268 molecules)	NA	1, 2, 3, 4, 5, 6, 7, 8, 9 and 10	3 per pH

		ACN (535 molecules)	Fully deprotonated		3

receptor + mannoside	MD	Water (1926 molecules)	Fully deprotonated (W^q0)	NA	10

			3 protons in 2^nd generation (W^q3a)

			2 protons in 2^nd generation and 1 in 1^st (W^q3b)

			3 protons in 2^nd generation and 1 in 1^st (W^q4)

		ACN (612 molecules)	Fully deprotonated