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
RUN81 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-11_1 molecule 5.1 ± 0.3 −0.86 ± 0.04 6.0 ± 0.3 work distributions bootstrapping convergence
RUN77 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-5_1 molecule 4.8 ± 0.3 −0.86 ± 0.04 5.7 ± 0.3 work distributions bootstrapping convergence
RUN74 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-5_2 molecule 4.4 ± 0.2 −0.86 ± 0.04 5.2 ± 0.2 work distributions bootstrapping convergence
RUN84 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-11_2 molecule 4.3 ± 0.3 −0.86 ± 0.04 5.2 ± 0.3 work distributions bootstrapping convergence
RUN83 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-12_2 molecule 5.7 ± 0.2 2.31 ± 0.05 3.4 ± 0.2 work distributions bootstrapping convergence
RUN82 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-6_2 molecule 5.3 ± 0.2 2.31 ± 0.05 3.0 ± 0.3 work distributions bootstrapping convergence
RUN78 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-6_1 molecule 4.4 ± 0.2 2.31 ± 0.05 2.1 ± 0.2 work distributions bootstrapping convergence
RUN79 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-12_1 molecule 4.3 ± 0.3 2.31 ± 0.05 2.0 ± 0.3 work distributions bootstrapping convergence
RUN18 VLA-UCB-50c39ae8-2_1 molecule VLA-UCB-50c39ae8-2_1 molecule 0.001 ± 0.003 0.00 ± 0.05 0.00 ± 0.05 work distributions bootstrapping convergence
Last updated 2022-01-08T06:28:24.208501+00:00
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