Table 2

Partial charges on cisplatin, oxaliplatin, bound guanines, and phosphates by atom name

Atom NameUnbound charges2-aPlatinated charges
Partial charges on guanine base
 N1−0.729−0.729
 H10.3360.336
 C20.8710.871
 N2−0.778−0.778
 H210.3250.325
 H220.3390.339
 N3−0.709−0.709
 C40.3910.4142-b
 C5−0.0600.0092-b
 C60.6900.7132-b
 O6−0.458−0.458
 N7−0.543−0.3142-b
 C80.1620.3352-b
 H80.1500.0692-b
 N9−0.042−0.0192-b
Atom NameCharge
Partial charges on cisplatin adduct
 PT0.7092-b
 N2-c −0.6482-b
 H2-d 0.2782-b
Atom NameUnbound ChargeAmine-Bound Charge
Partial charges on oxaliplatin adduct
 Cyclohexane charges
  C−0.1322-e 0.2622-g
  H0.0662-f
 Amine and platinum charges
  PT0.7092-b
  N2-h −0.6982-j
  H2-i 0.2782-b
AtomNucleotide Charge of −0.2Nucleotide Charge of −0.6
Phosphate Charges2-k
 P1.3571.371
 O1/O2−0.490−0.668
 O3/O5−0.452−0.481

Positions of named atoms shown in Figs. 3 and 4.

    • ↵2-a Standard AMBER charges for the guanine base.

    • ↵2-b From Yao et al. (1994).

    • ↵2-c Named “N2” and “N1” in Figs. 3 and 4.

    • ↵2-d Named “H1, H11, H12, H2, H21, and H22” in Figs. 3 and 4.

    • ↵2-e AMBER charge for carbon in cyclohexane ring, used for all carbon atoms in DACH ring not bound directly to amine nitrogen.

    • ↵2-f AMBER charge for hydrogen in cyclohexane ring, used for all hydrogens in cyclohexane residue of oxaliplatin adduct.

    • ↵2-g This study, used only for two nitrogen-bound carbons in DACH.

    • ↵2-h Atoms in same position as “N2” and “N1” of cisplatin in Figs. 3 and 4.

    • ↵2-i Atoms in same position as “H2, H21, H1, and H11” in Figs. 3 and 4 (in oxaliplatin, “H22” and “H12” are replaced by cyclohexane carbons).

    • ↵2-j This study.

    • ↵2-k From Veal and Wilson (1991).