Retrospective Transformations

retrospective transformations plot (enantiomerically pure compounds only)
Showing 1 through 9 of 9
RUN Atom map Initial microstate Final microstate ΔΔGcalc / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Bootstrapping Convergence
RUN564 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-5_1 molecule 6.1 ± 0.3 −0.86 ± 0.04 7.0 ± 0.3 work distributions bootstrapping convergence
RUN561 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-5_2 molecule 4.6 ± 0.3 −0.86 ± 0.04 5.5 ± 0.3 work distributions bootstrapping convergence
RUN568 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-11_1 molecule 4.1 ± 0.3 −0.86 ± 0.04 5.0 ± 0.3 work distributions bootstrapping convergence
RUN571 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-11_2 molecule 3.5 ± 0.2 −0.86 ± 0.04 4.4 ± 0.2 work distributions bootstrapping convergence
RUN566 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-12_1 molecule 5.4 ± 0.3 2.31 ± 0.05 3.1 ± 0.3 work distributions bootstrapping convergence
RUN570 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-12_2 molecule 5.1 ± 0.2 2.31 ± 0.05 2.8 ± 0.2 work distributions bootstrapping convergence
RUN569 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-6_2 molecule 4.8 ± 0.3 2.31 ± 0.05 2.5 ± 0.3 work distributions bootstrapping convergence
RUN565 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-6_1 molecule 3.6 ± 0.3 2.31 ± 0.05 1.3 ± 0.3 work distributions bootstrapping convergence
RUN505 VLA-UCB-50c39ae8-2_1 molecule VLA-UCB-50c39ae8-2_1 molecule −0.02 ± 0.03 0.00 ± 0.05 0.02 ± 0.06 work distributions bootstrapping convergence
Last updated 2022-01-08T06:37:21.173141+00:00
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