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Table 2 Structure statistics from MD

From: Chelation of Ca2+ ions by a peptide from the repeat region of the Plasmodium falciparum circumsporozoite protein

  Six-coordinate structures Seven-coordinate structures
Potential energy terms (kcal/mol) S1 S2 S3 S4 S5 S6 S7
Total 1707.51 1638.72 1248.95 1709.06 1765.77 740.28 521.86
Constraint 1066.73 1821.45 1089.46 1204.44 1163.43 486.12 496.99
Angle 674.57 236.04 508.17 560.38 615.02 505.06 288.13
Dihedral 252.06 160.98 181.92 187.70 199.90 164.5 155.52
van der Waals -39.53 -134.08 -110.28 -99.54 -123.66 -114.10 -146.59
Bond 260.69 126.79 194.54 282.12 297.20 181.70 184.45
Improper 21.62 5.34 8.64 11.70 7.36 8.97 13.01
Electrostatic -528.63 -577.81 -623.50 -437.74 -393.48 -492.0 -469.65
Agreement with NOE data (%) 41 38 38 34 47 50 53
  1. Energy terms derived from MD calculations for all the conformations tested for 1 + Ca, and the agreement with NOE data generated through comparisons of the proton-to-proton distances measured for the final structures and the NOE-distance intervals.