Table 1.

Force Fields, Water Models, and Modifications.

Force Fielda	Water Modelb	Modificationc	Notesd
AMBER ff99SB-ILDN20, 29	TIP4P-Ew30	Used σ and ε values derived by Nerenberg et al.59 & Chapman et al.60	Modifications were applied to both solute-solute and solute-water interactions
AMBER ff99SB-ILDN20, 29	TIP3P31	Increased σ as suggested by Yoo & Aksimentiev7	Additional modifications were required for hydroxyl groups in Ser and Thr
CHARMM3632–34	TIP3P 33	Increased σ as suggested by Yoo & Aksimentiev7	Modifications were not required for Pro
GROMOS54a736–37	SPC38	Decreased σ as described in Computational Methods	Nitrogen parameters originally used for other amino acids were applied to Pro
OPLS-AA39	TIP4P31	Increased σ as described in Computational Methods	Separate σ modification was required for Pro

^aList of force fields used to simulate amino acids and small molecules.

^bWater model used with a given force field.

^cApproach used to modify the LJ parameters of the force field.

^dAdditional considerations for applying modified parameters.