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Table 2 Energy minimization with the AMMP sp4, MMFF94s and Tff force fields

From: AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening

Compound AMMOS, sp4 MMFF94s Tff
  Eini Emin ΔE Eini Emin ΔE Eini Emin ΔE
raloxifene 121.08 69.82 51.26 100.49 86.18 14.31 61.27 16.42 44.85
FDI 119.61 66.14 53.47 32.41 23.81 8.60 59.79 -1.03 60.82
thymidine 99.64 60.52 39.12 -40.41 -58.83 18.42 22.7 -1.58 24.28
PR2 156.55 -14.57 171.12 19.59 -43.31 62.90 146.95 10.27 136.68
  1. Energies of the initial (Eini) and optimized (Emin) structures are given in kcal/mol.