TABLE 3.

Partial atomic charges^a for α- and β-d-glucopyranose in the force fields reviewed

Atom name	CHARMM	GLYCAM06 (α/β)	GROMOS-45A4	OPLS-AA-SEI
C1	0.340	0.509/0.384	0.232	0.365
C2	0.140	0.246/0.310	0.232	0.205
C3	0.140	0.286/0.284	0.232	0.205
C4	0.140	0.254/0.276	0.232	0.205
C5	0.110	0.283/0.225	0.376	0.170
C6	0.050	0.276/0.282	0.232	0.145
O1	−0.650	−0.639/−0.639	−0.538	−0.700
O2	−0.650	−0.713/−0.718	−0.642	−0.700
O3	−0.650	−0.699/−0.709	−0.642	−0.700
O4	−0.650	−0.710/−0.714	−0.642	−0.700
O5	−0.400	−0.574/−0.471	−0.480	−0.400
O6	−0.650	−0.682/−0.688	−0.642	−0.683
HO1	0.420	0.445/0.445	0.410	0.435
HO2	0.420	0.427/0.437	0.410	0.435
HO3	0.420	0.427/0.432	0.410	0.435
HO4	0.420	0.436/0.440	0.410	0.435
HO6	0.420	0.418/0.424	0.410	0.418
H1	0.090	0.000b	– c	0.100
H2	0.090	0.000	–	0.060
H3	0.090	0.000	–	0.060
H4	0.090	0.000	–	0.060
H5	0.090	0.000	–	0.030
H6R, H6s	0.090	0.000	–	0.060

^aCharges obtained from the following sources: CHARMM (http://mackerell.umaryland.edu/CHARMM_ff_params.html); GLYCAM (http://www.glycam.org); GROMOS-45A4 [136]; OPLS-AA-SEI [123].

^bAliphatic hydrogen atoms constrained to zero charge.

^cAliphatic carbon atoms are represented as united atoms.