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Table 3 RMSD values (in Å) obtained after matching the optimized and initial structures (A) and the optimized and X-ray structures (B)

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

A AMMOS MMFF94s Tff
raloxifene 0.80 0.84 1.34
FDI 0.14 0.49 1.13
thymidine 0.15 0.26 0.51
PR2 0.40 1.13 1.23
B AMMOS MMFF94s Tff
raloxifene 2.12 2.39 1.51
FDI 1.88 1.90 1.52
thymidine 1.03 1.01 1.17
PR2 1.69 1.68 1.57
  1. The minimization with AMMOS is performed with 2×500 iterations and sp4 force field.