Retrospective Transformations

retrospective transformations plot (enantiomerically pure compounds only)
Showing 1 through 23 of 23
RUN Atom map Initial microstate Final microstate ΔΔGcalc / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Bootstrapping Convergence
RUN54 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-6_1 molecule −7.4 ± 0.1 3.0 ± 0.2 10.5 ± 0.2 work distributions bootstrapping convergence
RUN56 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-6_1 molecule −7.2 ± 0.1 3.0 ± 0.2 10.2 ± 0.2 work distributions bootstrapping convergence
RUN51 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-6_1 molecule −6.4 ± 0.2 3.0 ± 0.2 9.4 ± 0.3 work distributions bootstrapping convergence
RUN61 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-12_1 molecule −3.8 ± 0.5 3.0 ± 0.2 6.8 ± 0.5 work distributions bootstrapping convergence
RUN60 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-12_1 molecule −2.8 ± 0.4 3.0 ± 0.2 5.8 ± 0.5 work distributions bootstrapping convergence
RUN62 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-12_1 molecule −2.5 ± 0.5 3.0 ± 0.2 5.5 ± 0.6 work distributions bootstrapping convergence
RUN55 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-6_2 molecule −2.3 ± 0.3 3.0 ± 0.2 5.3 ± 0.3 work distributions bootstrapping convergence
RUN172 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-7_1 molecule −0.8 ± 0.4 4.1 ± 0.2 5.0 ± 0.4 work distributions bootstrapping convergence
RUN63 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-12_2 molecule −1.3 ± 0.3 3.0 ± 0.2 4.3 ± 0.3 work distributions bootstrapping convergence
RUN431 MAT-POS-c7726e07-5_1 molecule MIK-ENA-5d9157e9-2_1 molecule −1.1 ± 0.9 3.0 ± 0.2 4.2 ± 0.9 work distributions bootstrapping convergence
RUN432 MAT-POS-c7726e07-5_1 molecule MIK-ENA-5d9157e9-2_1 molecule −1.0 ± 0.8 3.0 ± 0.2 4.0 ± 0.8 work distributions bootstrapping convergence
RUN8 MAT-POS-c7726e07-5_1 molecule VLA-UCB-05e51b3f-5_1 molecule −0.1 ± 0.2 3.7 ± 0.2 3.8 ± 0.3 work distributions bootstrapping convergence
RUN563 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-10_1 molecule 0.3 ± 0.9 3.6 ± 0.2 3.3 ± 0.9 work distributions bootstrapping convergence
RUN64 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-11_2 molecule −2.3 ± 0.3 0.0 ± 0.2 2.3 ± 0.3 work distributions bootstrapping convergence
RUN174 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-8_1 molecule −1.0 ± 0.3 0.3 ± 0.2 1.3 ± 0.4 work distributions bootstrapping convergence
RUN52 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-5_2 molecule −1.2 ± 0.3 0.0 ± 0.2 1.2 ± 0.3 work distributions bootstrapping convergence
RUN12 MAT-POS-c7726e07-5_1 molecule VLA-UCB-50c39ae8-2_1 molecule −0.5 ± 0.2 0.7 ± 0.2 1.2 ± 0.3 work distributions bootstrapping convergence
RUN57 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-11_1 molecule 0.02 ± 0.03 0.0 ± 0.2 0.0 ± 0.2 work distributions bootstrapping convergence
RUN50 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-5_1 molecule 0.01 ± 0.04 0.0 ± 0.2 0.0 ± 0.2 work distributions bootstrapping convergence
RUN53 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-5_1 molecule −0.00 ± 0.02 0.0 ± 0.2 0.0 ± 0.2 work distributions bootstrapping convergence
RUN58 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-11_1 molecule 0.00 ± 0.02 0.0 ± 0.2 0.0 ± 0.2 work distributions bootstrapping convergence
RUN48 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-5_1 molecule −0.00 ± 0.02 0.0 ± 0.2 0.0 ± 0.2 work distributions bootstrapping convergence
RUN59 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-11_1 molecule −0.00 ± 0.04 0.0 ± 0.2 0.0 ± 0.2 work distributions bootstrapping convergence
Last updated 2022-02-17T03:23:55.574515+00:00
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