Retrospective Transformations

retrospective transformations plot - all transformations retrospective transformations plot - reliable transformations retrospective transformations plot - no racemates
Showing 601 through 700 of 5077
RUN Initial microstate Final microstate ΔΔG / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Convergence
RUN4609 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-11_1 molecule 0.1 ± 0.2 2.0 ± 0.2 1.5 ± 0.3 work distributions convergence plot
RUN4610 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-11_2 molecule 4.6 ± 0.4 2.0 ± 0.2 1.5 ± 0.4 work distributions convergence plot
RUN3604 PET-UNK-29afea89-2_1 molecule JIN-POS-6dc588a4-24_1 molecule 2.5 ± 0.3 4.0 ± 0.2 1.5 ± 0.4 work distributions convergence plot
RUN314 PET-UNK-29afea89-2_1 molecule PET-UNK-3c72d439-1_1 molecule 0.7 ± 0.3 2.2 ± 0.2 1.5 ± 0.3 work distributions convergence plot
RUN2824 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-10_2 molecule 1.2 ± 0.2 3.0 ± 0.2 1.5 ± 0.3 work distributions convergence plot
RUN2823 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-10_1 molecule 4.8 ± 0.2 3.0 ± 0.2 1.5 ± 0.3 work distributions convergence plot
RUN3108 PET-UNK-29afea89-2_1 molecule ALP-POS-fe871b40-2_2 molecule −1.2 ± 0.2 0.6 ± 0.2 1.5 ± 0.3 work distributions convergence plot
RUN3107 PET-UNK-29afea89-2_1 molecule ALP-POS-fe871b40-2_1 molecule 0.4 ± 0.2 0.6 ± 0.2 1.5 ± 0.3 work distributions convergence plot
RUN4164 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-41_2 molecule −1.2 ± 0.2 0.6 ± 0.2 1.4 ± 0.2 work distributions convergence plot
RUN4163 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-41_1 molecule 0.7 ± 0.1 0.6 ± 0.2 1.4 ± 0.2 work distributions convergence plot
RUN3265 PET-UNK-29afea89-2_1 molecule LON-WEI-9739a092-1_1 molecule −0.3 ± 0.5 1.1 ± 0.2 1.4 ± 0.5 work distributions convergence plot
RUN308 PET-UNK-29afea89-2_1 molecule MAT-POS-8e4737f4-2_1 molecule 2.8 ± 0.2 4.2 ± 0.2 1.4 ± 0.3 work distributions convergence plot
RUN3554 PET-UNK-29afea89-2_1 molecule EDJ-MED-cf4b0d25-2_2 molecule 0.3 ± 0.2 2.1 ± 0.2 1.4 ± 0.3 work distributions convergence plot
RUN3553 PET-UNK-29afea89-2_1 molecule EDJ-MED-cf4b0d25-2_1 molecule 1.8 ± 0.2 2.1 ± 0.2 1.4 ± 0.3 work distributions convergence plot
RUN1990 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-26_1 molecule 0.4 ± 0.5 1.8 ± 0.2 1.4 ± 0.6 work distributions convergence plot
RUN3628 PET-UNK-29afea89-2_1 molecule MAT-POS-5369c344-7_1 molecule 0.48 ± 0.07 2.2 ± 0.2 1.4 ± 0.2 work distributions convergence plot
RUN3629 PET-UNK-29afea89-2_1 molecule MAT-POS-5369c344-7_2 molecule 2.0 ± 0.3 2.2 ± 0.2 1.4 ± 0.3 work distributions convergence plot
RUN3540 PET-UNK-29afea89-2_1 molecule MAT-POS-dd3ad2b5-4_4 molecule −1.6 ± 0.1 0.5 ± 0.2 1.3 ± 0.2 work distributions convergence plot
RUN3539 PET-UNK-29afea89-2_1 molecule MAT-POS-dd3ad2b5-4_3 molecule 0.30 ± 0.08 0.5 ± 0.2 1.3 ± 0.2 work distributions convergence plot
RUN3537 PET-UNK-29afea89-2_1 molecule MAT-POS-dd3ad2b5-4_1 molecule 0.6 ± 0.2 0.5 ± 0.2 1.3 ± 0.2 work distributions convergence plot
RUN3538 PET-UNK-29afea89-2_1 molecule MAT-POS-dd3ad2b5-4_2 molecule 1.3 ± 0.3 0.5 ± 0.2 1.3 ± 0.3 work distributions convergence plot
RUN1873 PET-UNK-29afea89-2_1 molecule MAT-POS-281d2ee9-3_1 molecule 4.6 ± 0.6 3.3 ± 0.2 1.3 ± 0.6 work distributions convergence plot
RUN1296 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-13_2 molecule −0.2 ± 0.5 1.7 ± 0.2 1.3 ± 0.5 work distributions convergence plot
RUN1298 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-13_4 molecule 0.3 ± 0.3 1.7 ± 0.2 1.3 ± 0.3 work distributions convergence plot
RUN1295 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-13_1 molecule 1.2 ± 0.3 1.7 ± 0.2 1.3 ± 0.3 work distributions convergence plot
RUN1297 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-13_3 molecule 4.2 ± 0.1 1.7 ± 0.2 1.3 ± 0.2 work distributions convergence plot
RUN4806 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-15_3 molecule 1.0 ± 0.2 2.8 ± 0.2 1.3 ± 0.3 work distributions convergence plot
RUN4804 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-15_1 molecule 1.1 ± 0.2 2.8 ± 0.2 1.3 ± 0.3 work distributions convergence plot
RUN4805 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-15_2 molecule 2.8 ± 0.3 2.8 ± 0.2 1.3 ± 0.4 work distributions convergence plot
RUN4807 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-15_4 molecule 3.2 ± 0.4 2.8 ± 0.2 1.3 ± 0.4 work distributions convergence plot
RUN1207 PET-UNK-29afea89-2_1 molecule BEN-DND-c852c98b-4_1 molecule −1.3 ± 0.3 0.4 ± 0.2 1.3 ± 0.4 work distributions convergence plot
RUN1208 PET-UNK-29afea89-2_1 molecule BEN-DND-c852c98b-4_2 molecule 0.5 ± 0.4 0.4 ± 0.2 1.3 ± 0.5 work distributions convergence plot
RUN1987 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-23_1 molecule 1.7 ± 0.4 3.0 ± 0.2 1.3 ± 0.4 work distributions convergence plot
RUN3279 PET-UNK-29afea89-2_1 molecule MAT-POS-78e1d523-1_2 molecule −1.1 ± 0.2 0.5 ± 0.2 1.3 ± 0.2 work distributions convergence plot
RUN3277 PET-UNK-29afea89-2_1 molecule MAT-POS-78e1d523-1_1 molecule −0.1 ± 0.2 0.5 ± 0.2 1.3 ± 0.3 work distributions convergence plot
RUN3495 PET-UNK-29afea89-2_1 molecule EDJ-MED-611d11e7-6_1 molecule 1.2 ± 0.4 2.5 ± 0.2 1.3 ± 0.5 work distributions convergence plot
RUN3660 PET-UNK-29afea89-2_1 molecule MAT-POS-993cdc78-2_1 molecule 2.7 ± 0.1 4.0 ± 0.2 1.3 ± 0.2 work distributions convergence plot
RUN4128 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-28_4 molecule −0.0 ± 0.3 2.0 ± 0.2 1.3 ± 0.3 work distributions convergence plot
RUN4126 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-28_2 molecule 1.2 ± 0.4 2.0 ± 0.2 1.3 ± 0.4 work distributions convergence plot
RUN4127 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-28_3 molecule 1.5 ± 0.2 2.0 ± 0.2 1.3 ± 0.2 work distributions convergence plot
RUN4125 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-28_1 molecule 2.2 ± 0.4 2.0 ± 0.2 1.3 ± 0.4 work distributions convergence plot
RUN1230 PET-UNK-29afea89-2_1 molecule RAL-THA-4aa06b95-1_2 molecule −0.2 ± 0.4 1.5 ± 0.2 1.3 ± 0.4 work distributions convergence plot
RUN1229 PET-UNK-29afea89-2_1 molecule RAL-THA-4aa06b95-1_1 molecule 1.4 ± 0.1 1.5 ± 0.2 1.3 ± 0.2 work distributions convergence plot
RUN2798 PET-UNK-29afea89-2_1 molecule MAT-POS-9db1e783-2_1 molecule 0.0 ± 0.2 1.5 ± 0.2 1.2 ± 0.2 work distributions convergence plot
RUN2799 PET-UNK-29afea89-2_1 molecule MAT-POS-9db1e783-2_2 molecule 0.8 ± 0.3 1.5 ± 0.2 1.2 ± 0.3 work distributions convergence plot
RUN1976 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-11_1 molecule 2.3 ± 0.6 3.5 ± 0.2 1.2 ± 0.6 work distributions convergence plot
RUN1852 PET-UNK-29afea89-2_1 molecule EDJ-MED-92e193ae-1_1 molecule 1.8 ± 0.4 0.6 ± 0.2 1.2 ± 0.4 work distributions convergence plot
RUN4515 PET-UNK-29afea89-2_1 molecule MAT-POS-5f1400cf-2_2 molecule 0.6 ± 0.4 2.4 ± 0.2 1.2 ± 0.4 work distributions convergence plot
RUN4514 PET-UNK-29afea89-2_1 molecule MAT-POS-5f1400cf-2_1 molecule 1.0 ± 0.3 2.4 ± 0.2 1.2 ± 0.4 work distributions convergence plot
RUN4521 PET-UNK-29afea89-2_1 molecule MAT-POS-5f1400cf-2_4 molecule 2.2 ± 0.3 2.4 ± 0.2 1.2 ± 0.3 work distributions convergence plot
RUN4520 PET-UNK-29afea89-2_1 molecule MAT-POS-5f1400cf-2_3 molecule 2.5 ± 0.3 2.4 ± 0.2 1.2 ± 0.3 work distributions convergence plot
RUN4583 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-1_1 molecule 0.3 ± 0.3 1.9 ± 0.2 1.2 ± 0.4 work distributions convergence plot
RUN4587 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-1_4 molecule 0.6 ± 0.2 1.9 ± 0.2 1.2 ± 0.3 work distributions convergence plot
RUN4584 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-1_2 molecule 1.3 ± 0.3 1.9 ± 0.2 1.2 ± 0.3 work distributions convergence plot
RUN4586 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-1_3 molecule 1.4 ± 0.3 1.9 ± 0.2 1.2 ± 0.3 work distributions convergence plot
RUN179 PET-UNK-29afea89-2_1 molecule MAT-POS-bb423b95-9_1 molecule 3.0 ± 0.2 4.2 ± 0.2 1.2 ± 0.3 work distributions convergence plot
RUN62 PET-UNK-29afea89-2_1 molecule EDJ-MED-00c1612e-1_1 molecule 0.23 ± 0.10 1.4 ± 0.2 1.2 ± 0.2 work distributions convergence plot
RUN3492 PET-UNK-29afea89-2_1 molecule MAT-POS-90505e2b-1_1 molecule 3.1 ± 0.4 4.2 ± 0.2 1.2 ± 0.4 work distributions convergence plot
RUN2975 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-10_2 molecule 1.4 ± 0.3 2.7 ± 0.2 1.2 ± 0.3 work distributions convergence plot
RUN2976 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-10_1 molecule 1.6 ± 0.2 2.7 ± 0.2 1.2 ± 0.3 work distributions convergence plot
RUN4111 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-25_1 molecule 0.8 ± 0.2 0.2 ± 0.2 1.1 ± 0.3 work distributions convergence plot
RUN4115 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-25_2 molecule 1.4 ± 0.3 0.2 ± 0.2 1.1 ± 0.3 work distributions convergence plot
RUN4116 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-25_4 molecule 1.6 ± 0.1 0.2 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN4114 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-25_3 molecule 3.9 ± 0.2 0.2 ± 0.2 1.1 ± 0.3 work distributions convergence plot
RUN1968 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-3_1 molecule 2.8 ± 0.5 3.9 ± 0.2 1.1 ± 0.5 work distributions convergence plot
RUN2395 PET-UNK-29afea89-2_1 molecule MAT-POS-f9802937-3_1 molecule 2.8 ± 0.6 1.6 ± 0.2 1.1 ± 0.6 work distributions convergence plot
RUN1995 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-32_1 molecule 2.3 ± 0.4 3.4 ± 0.2 1.1 ± 0.4 work distributions convergence plot
RUN3269 PET-UNK-29afea89-2_1 molecule LON-WEI-9739a092-6_1 molecule 0.1 ± 0.2 1.2 ± 0.2 1.1 ± 0.3 work distributions convergence plot
RUN3367 PET-UNK-29afea89-2_1 molecule DAR-DIA-0587064e-15_1 molecule 0.6 ± 0.2 2.0 ± 0.2 1.1 ± 0.3 work distributions convergence plot
RUN3368 PET-UNK-29afea89-2_1 molecule DAR-DIA-0587064e-15_2 molecule 1.9 ± 0.2 2.0 ± 0.2 1.1 ± 0.3 work distributions convergence plot
RUN1962 PET-UNK-29afea89-2_1 molecule ALP-UNI-3735e77e-2_2 molecule 1.4 ± 0.4 0.7 ± 0.2 1.1 ± 0.4 work distributions convergence plot
RUN1961 PET-UNK-29afea89-2_1 molecule ALP-UNI-3735e77e-2_1 molecule 3.6 ± 0.7 0.7 ± 0.2 1.1 ± 0.7 work distributions convergence plot
RUN2848 PET-UNK-29afea89-2_1 molecule EDJ-MED-8c98ee63-2_2 molecule 0.04 ± 0.07 1.3 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN2847 PET-UNK-29afea89-2_1 molecule EDJ-MED-8c98ee63-2_1 molecule 0.6 ± 0.2 1.3 ± 0.2 1.1 ± 0.3 work distributions convergence plot
RUN425 PET-UNK-29afea89-2_1 molecule PET-UNK-dd44aeb6-2_1 molecule 0.4 ± 0.2 1.5 ± 0.2 1.1 ± 0.3 work distributions convergence plot
RUN3544 PET-UNK-29afea89-2_1 molecule MAT-POS-dd3ad2b5-5_2 molecule −0.7 ± 0.2 0.7 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN3543 PET-UNK-29afea89-2_1 molecule MAT-POS-dd3ad2b5-5_1 molecule 4.0 ± 0.3 0.7 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN2260 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-10_2 molecule 1.1 ± 0.4 2.2 ± 0.2 1.0 ± 0.4 work distributions convergence plot
RUN2259 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-10_1 molecule 1.3 ± 0.3 2.2 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN1181 PET-UNK-29afea89-2_1 molecule ALP-POS-c3a96089-1_1 molecule 1.7 ± 0.4 2.7 ± 0.2 1.0 ± 0.5 work distributions convergence plot
RUN4005 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-8_5 molecule 0.6 ± 0.2 0.4 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN4001 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-8_1 molecule 0.7 ± 0.2 0.4 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN4006 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-8_6 molecule 1.9 ± 0.2 0.4 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN4002 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-8_2 molecule 2.1 ± 0.2 0.4 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN4007 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-8_8 molecule 2.2 ± 0.2 0.4 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN4004 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-8_3 molecule 2.2 ± 0.2 0.4 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN4008 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-8_7 molecule 2.6 ± 0.5 0.4 ± 0.2 1.0 ± 0.5 work distributions convergence plot
RUN4003 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-8_4 molecule 2.7 ± 0.6 0.4 ± 0.2 1.0 ± 0.6 work distributions convergence plot
RUN3145 PET-UNK-29afea89-2_1 molecule EDJ-MED-37aac4bd-4_1 molecule −0.8 ± 0.1 0.6 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN3144 PET-UNK-29afea89-2_1 molecule EDJ-MED-37aac4bd-4_2 molecule 0.5 ± 0.2 0.6 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN2327 PET-UNK-29afea89-2_1 molecule ALP-POS-e0fe77e5-13_1 molecule 2.6 ± 0.4 1.6 ± 0.2 1.0 ± 0.4 work distributions convergence plot
RUN4136 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-30_4 molecule 1.3 ± 0.3 0.6 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN4134 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-30_2 molecule 1.7 ± 0.3 0.6 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN4135 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-30_3 molecule 1.7 ± 0.3 0.6 ± 0.2 1.0 ± 0.4 work distributions convergence plot
RUN4133 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-30_1 molecule 1.8 ± 0.2 0.6 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN4615 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-13_2 molecule −0.9 ± 0.2 0.8 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN4614 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-13_1 molecule 0.1 ± 0.3 0.8 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN4616 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-13_3 molecule 0.9 ± 0.3 0.8 ± 0.2 1.0 ± 0.4 work distributions convergence plot
RUN4617 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-13_4 molecule 2.4 ± 0.2 0.8 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN1998 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-33_1 molecule 2.0 ± 0.5 3.0 ± 0.2 1.0 ± 0.5 work distributions convergence plot
Last updated 2021-06-04T18:13:56.580002+00:00
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