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
RUN1058 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-11_2 molecule 2.1 ± 0.2 −0.86 ± 0.04 3.0 ± 0.2 work distributions bootstrapping convergence
RUN1048 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-5_2 molecule 2.0 ± 0.2 −0.86 ± 0.04 2.9 ± 0.2 work distributions bootstrapping convergence
RUN1051 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-5_1 molecule 0.5 ± 0.3 −0.86 ± 0.04 1.3 ± 0.3 work distributions bootstrapping convergence
RUN1052 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-6_1 molecule 1.0 ± 0.3 2.31 ± 0.05 1.3 ± 0.3 work distributions bootstrapping convergence
RUN1055 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-11_1 molecule 0.2 ± 0.2 −0.86 ± 0.04 1.1 ± 0.2 work distributions bootstrapping convergence
RUN1057 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-12_2 molecule 1.3 ± 0.2 2.31 ± 0.05 1.0 ± 0.2 work distributions bootstrapping convergence
RUN1053 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-12_1 molecule 1.5 ± 0.2 2.31 ± 0.05 0.9 ± 0.2 work distributions bootstrapping convergence
RUN1056 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-6_2 molecule 1.6 ± 0.2 2.31 ± 0.05 0.7 ± 0.2 work distributions bootstrapping convergence
RUN992 VLA-UCB-50c39ae8-2_1 molecule VLA-UCB-50c39ae8-2_1 molecule −0.002 ± 0.004 0.00 ± 0.05 0.00 ± 0.05 work distributions bootstrapping convergence
Last updated 2022-01-08T06:45:59.526927+00:00
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