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
RUN1538 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-5_1 molecule 1.9 ± 0.3 −0.86 ± 0.04 2.7 ± 0.3 work distributions bootstrapping convergence
RUN1535 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-5_2 molecule 1.8 ± 0.2 −0.86 ± 0.04 2.7 ± 0.2 work distributions bootstrapping convergence
RUN1545 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-11_2 molecule 1.6 ± 0.3 −0.86 ± 0.04 2.5 ± 0.3 work distributions bootstrapping convergence
RUN1540 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-12_1 molecule 0.7 ± 0.3 2.31 ± 0.05 1.6 ± 0.3 work distributions bootstrapping convergence
RUN1539 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-6_1 molecule 0.7 ± 0.3 2.31 ± 0.05 1.6 ± 0.3 work distributions bootstrapping convergence
RUN1543 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-c7726e07-6_2 molecule 1.5 ± 0.3 2.31 ± 0.05 0.8 ± 0.3 work distributions bootstrapping convergence
RUN1544 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-12_2 molecule 1.7 ± 0.3 2.31 ± 0.05 0.7 ± 0.3 work distributions bootstrapping convergence
RUN1542 VLA-UCB-50c39ae8-2_1 molecule LUO-POS-868e8996-11_1 molecule −0.5 ± 0.2 −0.86 ± 0.04 0.3 ± 0.2 work distributions bootstrapping convergence
RUN1479 VLA-UCB-50c39ae8-2_1 molecule VLA-UCB-50c39ae8-2_1 molecule 0.04 ± 0.04 0.00 ± 0.05 0.04 ± 0.07 work distributions bootstrapping convergence
Last updated 2022-01-08T06:54:59.612175+00:00
Generated by fah-xchem version pre-sprint-5+122.gaf80f5c