Retrospective Transformations

retrospective transformations plot (enantiomerically pure compounds only)
Showing 1 through 5 of 5
RUN Atom map Initial microstate Final microstate ΔΔGcalc / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Bootstrapping Convergence
RUN751 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-11_1 molecule 1.8 ± 0.2 −0.86 ± 0.04 2.6 ± 0.2 work distributions bootstrapping convergence
RUN747 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-5_1 molecule 1.4 ± 0.2 −0.86 ± 0.04 2.2 ± 0.2 work distributions bootstrapping convergence
RUN757 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-12_1 molecule 1.4 ± 0.2 2.31 ± 0.05 0.9 ± 0.2 work distributions bootstrapping convergence
RUN769 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-6_1 molecule 1.5 ± 0.2 2.31 ± 0.05 0.8 ± 0.2 work distributions bootstrapping convergence
RUN693 VLA-UCB-50c39ae8-2_1 molecule VLA-UCB-50c39ae8-2_1 molecule 0.003 ± 0.004 0.00 ± 0.05 0.00 ± 0.05 work distributions bootstrapping convergence
Last updated 2022-01-12T19:42:11.201232+00:00
Generated by fah-xchem version pre-sprint-5+122.gaf80f5c.dirty