Engineering_MOFsCOFs_drugdelivery.zip
Engineering_MOFsCOFs_drugdelivery
MOF5_bupivacaine
DFT
interaction_energy
MIBQAR_pore1_1COOH_bupivacaine_1_Eint.gjf
36.0 kB
MIBQAR_pore1_1COOH_bupivacaine_1_Eint.out
542.1 kB
MIBQAR_pore1_1COOH_bupivacaine_2_Eint.gjf
36.0 kB
MIBQAR_pore1_1COOH_bupivacaine_2_Eint.out
542.3 kB
MIBQAR_pore1_1COOH_bupivacaine_3_Eint.gjf
36.0 kB
MIBQAR_pore1_1COOH_bupivacaine_3_Eint.out
542.2 kB
MIBQAR_pore1_1NH2_bupivacaine_1_Eint.gjf
35.0 kB
MIBQAR_pore1_1NH2_bupivacaine_1_Eint.out
517.5 kB
MIBQAR_pore1_1NH2_bupivacaine_2_Eint.gjf
35.0 kB
MIBQAR_pore1_1NH2_bupivacaine_2_Eint.out
517.3 kB
MIBQAR_pore1_1NH2_bupivacaine_3_Eint.gjf
35.0 kB
MIBQAR_pore1_1NH2_bupivacaine_3_Eint.out
517.5 kB
MIBQAR_pore1_1OH_bupivacaine_1_Eint.gjf
33.9 kB
MIBQAR_pore1_1OH_bupivacaine_1_Eint.out
511.7 kB
MIBQAR_pore1_1OH_bupivacaine_2_Eint.gjf
33.9 kB
MIBQAR_pore1_1OH_bupivacaine_2_Eint.out
511.5 kB
MIBQAR_pore1_1OH_bupivacaine_3_Eint.gjf
33.9 kB
MIBQAR_pore1_1OH_bupivacaine_3_Eint.out
510.6 kB
MIBQAR_pore1_bupivacaine_1_Eint.gjf
32.9 kB
MIBQAR_pore1_bupivacaine_1_Eint.out
494.5 kB
MIBQAR_pore1_bupivacaine_2_Eint.gjf
32.9 kB
MIBQAR_pore1_bupivacaine_2_Eint.out
494.5 kB
MIBQAR_pore1_bupivacaine_3_Eint.gjf
32.9 kB
MIBQAR_pore1_bupivacaine_3_Eint.out
494.8 kB
MIBQAR_pore2_1COOH_bupivacaine_1_Eint.gjf
36.0 kB
MIBQAR_pore2_1COOH_bupivacaine_1_Eint.out
542.2 kB
MIBQAR_pore2_1COOH_bupivacaine_2_Eint.gjf
36.0 kB
MIBQAR_pore2_1COOH_bupivacaine_2_Eint.out
542.2 kB
MIBQAR_pore2_1COOH_bupivacaine_3_Eint.gjf
36.0 kB
MIBQAR_pore2_1COOH_bupivacaine_3_Eint.out
542.2 kB
MIBQAR_pore2_1NH2_bupivacaine_1_Eint.gjf
35.0 kB
MIBQAR_pore2_1NH2_bupivacaine_1_Eint.out
517.4 kB
MIBQAR_pore2_1NH2_bupivacaine_2_Eint.gjf
35.0 kB
MIBQAR_pore2_1NH2_bupivacaine_2_Eint.out
517.4 kB
MIBQAR_pore2_1OH_bupivacaine_1_Eint.gjf
33.9 kB
MIBQAR_pore2_1OH_bupivacaine_1_Eint.out
510.4 kB
MIBQAR_pore2_1OH_bupivacaine_2_Eint.gjf
33.9 kB
MIBQAR_pore2_1OH_bupivacaine_2_Eint.out
510.5 kB
MIBQAR_pore2_1OH_bupivacaine_3_Eint.gjf
33.9 kB
MIBQAR_pore2_1OH_bupivacaine_3_Eint.out
510.5 kB
MIBQAR_pore2_bupivacaine_1_Eint.gjf
32.9 kB
MIBQAR_pore2_bupivacaine_1_Eint.out
494.5 kB
MIBQAR_pore2_bupivacaine_2_Eint.gjf
32.9 kB
MIBQAR_pore2_bupivacaine_2_Eint.out
494.5 kB
MIBQAR_pore2_bupivacaine_3_Eint.gjf
32.9 kB
MIBQAR_pore2_bupivacaine_3_Eint.out
494.8 kB
partial_geom_opt_after_docking
MIBQAR_pore1_1COOH_bupivacaine_1_geom.gjf
23.4 kB
MIBQAR_pore1_1COOH_bupivacaine_1_geom.out
6.2 MB
MIBQAR_pore1_1COOH_bupivacaine_2_geom.gjf
23.6 kB
MIBQAR_pore1_1COOH_bupivacaine_2_geom.out
10.8 MB
MIBQAR_pore1_1COOH_bupivacaine_3_geom.gjf
23.5 kB
MIBQAR_pore1_1COOH_bupivacaine_3_geom.out
7.4 MB
MIBQAR_pore1_1NH2_bupivacaine_1_geom.gjf
22.6 kB
MIBQAR_pore1_1NH2_bupivacaine_1_geom.out
8.1 MB
MIBQAR_pore1_1NH2_bupivacaine_2_geom.gjf
22.8 kB
MIBQAR_pore1_1NH2_bupivacaine_2_geom.out
17.9 MB
MIBQAR_pore1_1NH2_bupivacaine_3_geom.gjf
22.7 kB
MIBQAR_pore1_1NH2_bupivacaine_3_geom.out
23.8 MB
MIBQAR_pore1_1NH2_bupivacaine_3_geom_restart.gjf
16.2 kB
MIBQAR_pore1_1NH2_bupivacaine_3_geom_restart.out
7.9 MB
MIBQAR_pore1_1OH_bupivacaine_1_geom.gjf
22.0 kB
MIBQAR_pore1_1OH_bupivacaine_1_geom.out
10.6 MB
MIBQAR_pore1_1OH_bupivacaine_2_geom.gjf
22.0 kB
MIBQAR_pore1_1OH_bupivacaine_2_geom.out
11.3 MB
MIBQAR_pore1_1OH_bupivacaine_3_geom.gjf
21.9 kB
MIBQAR_pore1_1OH_bupivacaine_3_geom.out
16.3 MB
MIBQAR_pore1_bupivacaine_1_geom.gjf
21.3 kB
MIBQAR_pore1_bupivacaine_1_geom.out
20.7 MB
MIBQAR_pore1_bupivacaine_2_geom.gjf
21.3 kB
MIBQAR_pore1_bupivacaine_2_geom.out
9.1 MB
MIBQAR_pore1_bupivacaine_3_geom.gjf
21.3 kB
MIBQAR_pore1_bupivacaine_3_geom.out
10.9 MB
MIBQAR_pore2_1COOH_bupivacaine_1_geom.gjf
23.4 kB
MIBQAR_pore2_1COOH_bupivacaine_1_geom.out
3.8 MB
MIBQAR_pore2_1COOH_bupivacaine_1_geom_restart.gjf
17.1 kB
MIBQAR_pore2_1COOH_bupivacaine_1_geom_restart.out
8.2 MB
MIBQAR_pore2_1COOH_bupivacaine_2_geom.gjf
23.6 kB
MIBQAR_pore2_1COOH_bupivacaine_2_geom.out
16.3 MB
MIBQAR_pore2_1COOH_bupivacaine_3_geom.gjf
23.4 kB
MIBQAR_pore2_1COOH_bupivacaine_3_geom.out
5.5 MB
MIBQAR_pore2_1COOH_bupivacaine_3_geom_restart1.gjf
17.1 kB
MIBQAR_pore2_1COOH_bupivacaine_3_geom_restart1.out
6.3 MB
MIBQAR_pore2_1NH2_bupivacaine_1_geom.gjf
22.7 kB
MIBQAR_pore2_1NH2_bupivacaine_1_geom.out
15.5 MB
MIBQAR_pore2_1NH2_bupivacaine_2_geom.gjf
22.6 kB
MIBQAR_pore2_1NH2_bupivacaine_2_geom.out
11.4 MB
MIBQAR_pore2_1NH2_bupivacaine_2_geom_restart.gjf
16.2 kB
MIBQAR_pore2_1NH2_bupivacaine_2_geom_restart.out
5.8 MB
MIBQAR_pore2_1OH_bupivacaine_1_geom.gjf
24.3 kB
MIBQAR_pore2_1OH_bupivacaine_1_geom.out
8.9 MB
MIBQAR_pore2_1OH_bupivacaine_2_geom.gjf
24.3 kB
MIBQAR_pore2_1OH_bupivacaine_2_geom.out
5.9 MB
MIBQAR_pore2_1OH_bupivacaine_3_geom.gjf
24.4 kB
MIBQAR_pore2_1OH_bupivacaine_3_geom.out
14.2 MB
MIBQAR_pore2_bupivacaine_1_geom.gjf
21.3 kB
MIBQAR_pore2_bupivacaine_1_geom.out
13.5 MB
MIBQAR_pore2_bupivacaine_2_geom.gjf
21.3 kB
MIBQAR_pore2_bupivacaine_2_geom.out
13.6 MB
MIBQAR_pore2_bupivacaine_3_geom.gjf
21.3 kB
MIBQAR_pore2_bupivacaine_3_geom.out
4.8 MB
MIBQAR_pore2_bupivacaine_3_geom_restart1.gjf
16.0 kB
MIBQAR_pore2_bupivacaine_3_geom_restart1.out
6.1 MB
docking
MIBQAR_pore1-bupivacaine.dlg
214.0 kB
MIBQAR_pore1-bupivacaine.dpf
3.0 kB
MIBQAR_pore1-bupivacaine.glg
84.7 kB
MIBQAR_pore1-bupivacaine.gpf
1.1 kB
MIBQAR_pore1_COOH-bupivacaine.dlg
194.1 kB
MIBQAR_pore1_COOH-bupivacaine.dpf
3.0 kB
MIBQAR_pore1_COOH-bupivacaine.glg
104.2 kB
MIBQAR_pore1_COOH-bupivacaine.gpf
1.1 kB
MIBQAR_pore1_NH2-bupivacaine.dlg
214.2 kB
MIBQAR_pore1_NH2-bupivacaine.dpf
3.0 kB
MIBQAR_pore1_NH2-bupivacaine.glg
101.2 kB
MIBQAR_pore1_NH2-bupivacaine.gpf
1.1 kB
MIBQAR_pore1_OH-bupivacaine.dlg
236.6 kB
MIBQAR_pore1_OH-bupivacaine.dpf
3.0 kB
MIBQAR_pore1_OH-bupivacaine.glg
92.9 kB
MIBQAR_pore1_OH-bupivacaine.gpf
1.1 kB
MIBQAR_pore2-bupivacaine.dlg
191.6 kB
MIBQAR_pore2-bupivacaine.dpf
3.0 kB
MIBQAR_pore2-bupivacaine.glg
84.7 kB
MIBQAR_pore2-bupivacaine.gpf
1.1 kB
MIBQAR_pore2_COOH-bupivacaine.dlg
199.8 kB
MIBQAR_pore2_COOH-bupivacaine.dpf
3.0 kB
MIBQAR_pore2_COOH-bupivacaine.glg
102.7 kB
MIBQAR_pore2_COOH-bupivacaine.gpf
1.1 kB
MIBQAR_pore2_NH2-bupivacaine.dlg
187.4 kB
MIBQAR_pore2_NH2-bupivacaine.dpf
3.0 kB
MIBQAR_pore2_NH2-bupivacaine.glg
101.3 kB
MIBQAR_pore2_NH2-bupivacaine.gpf
1.1 kB
MIBQAR_pore2_OH-bupivacaine.dlg
199.8 kB
MIBQAR_pore2_OH-bupivacaine.dpf
3.0 kB
MIBQAR_pore2_OH-bupivacaine.glg
93.1 kB
MIBQAR_pore2_OH-bupivacaine.gpf
1.1 kB
MOF5_methadone
DFT
interaction_energy
MIBQAR_pore1_1COOH_methadone_1_Eint.gjf
36.1 kB
MIBQAR_pore1_1COOH_methadone_1_Eint.out
544.4 kB
MIBQAR_pore1_1COOH_methadone_2_Eint.gjf
36.1 kB
MIBQAR_pore1_1COOH_methadone_2_Eint.out
544.4 kB
MIBQAR_pore1_1COOH_methadone_3_Eint.gjf
36.1 kB
MIBQAR_pore1_1COOH_methadone_3_Eint.out
544.5 kB
MIBQAR_pore1_1COOH_methadone_prot_1_Eint.gjf
36.2 kB
MIBQAR_pore1_1COOH_methadone_prot_1_Eint.out
545.1 kB
MIBQAR_pore1_1COOH_methadone_prot_2_Eint.gjf
36.2 kB
MIBQAR_pore1_1COOH_methadone_prot_2_Eint.out
545.0 kB
MIBQAR_pore1_1COOH_methadone_prot_3_Eint.gjf
36.2 kB
MIBQAR_pore1_1COOH_methadone_prot_3_Eint.out
544.9 kB
MIBQAR_pore1_1NH2_methadone_1_Eint.gjf
35.1 kB
MIBQAR_pore1_1NH2_methadone_1_Eint.out
519.4 kB
MIBQAR_pore1_1NH2_methadone_2_Eint.gjf
35.1 kB
MIBQAR_pore1_1NH2_methadone_2_Eint.out
519.5 kB
MIBQAR_pore1_1NH2_methadone_3_Eint.gjf
35.1 kB
MIBQAR_pore1_1NH2_methadone_3_Eint.out
519.7 kB
MIBQAR_pore1_1NH2_methadone_prot_1_Eint.gjf
35.2 kB
MIBQAR_pore1_1NH2_methadone_prot_1_Eint.out
521.3 kB
MIBQAR_pore1_1NH2_methadone_prot_2_Eint.gjf
35.2 kB
MIBQAR_pore1_1NH2_methadone_prot_2_Eint.out
520.2 kB
MIBQAR_pore1_1NH2_methadone_prot_3_Eint.gjf
35.2 kB
MIBQAR_pore1_1NH2_methadone_prot_3_Eint.out
520.2 kB
MIBQAR_pore1_1OH_methadone_1_Eint.gjf
34.1 kB
MIBQAR_pore1_1OH_methadone_1_Eint.out
512.8 kB
MIBQAR_pore1_1OH_methadone_2_Eint.gjf
34.1 kB
MIBQAR_pore1_1OH_methadone_2_Eint.out
512.5 kB
MIBQAR_pore1_1OH_methadone_3_Eint.gjf
34.1 kB
MIBQAR_pore1_1OH_methadone_3_Eint.out
512.7 kB
MIBQAR_pore1_1OH_methadone_prot_1_Eint.gjf
34.2 kB
MIBQAR_pore1_1OH_methadone_prot_1_Eint.out
513.0 kB
MIBQAR_pore1_1OH_methadone_prot_2_Eint.gjf
34.2 kB
MIBQAR_pore1_1OH_methadone_prot_2_Eint.out
513.2 kB
MIBQAR_pore1_1OH_methadone_prot_3_Eint.gjf
34.2 kB
MIBQAR_pore1_1OH_methadone_prot_3_Eint.out
513.2 kB
MIBQAR_pore1_methadone_1_Eint.gjf
33.0 kB
MIBQAR_pore1_methadone_1_Eint.out
496.8 kB
MIBQAR_pore1_methadone_2_Eint.gjf
33.0 kB
MIBQAR_pore1_methadone_2_Eint.out
496.8 kB
MIBQAR_pore1_methadone_3_Eint.gjf
33.0 kB
MIBQAR_pore1_methadone_3_Eint.out
496.8 kB
MIBQAR_pore1_methadone_prot_1_Eint.gjf
33.1 kB
MIBQAR_pore1_methadone_prot_1_Eint.out
497.3 kB
MIBQAR_pore1_methadone_prot_2_Eint.gjf
33.1 kB
MIBQAR_pore1_methadone_prot_2_Eint.out
497.3 kB
MIBQAR_pore2_1COOH_methadone_1_Eint.gjf
36.1 kB
MIBQAR_pore2_1COOH_methadone_1_Eint.out
544.5 kB
MIBQAR_pore2_1COOH_methadone_2_Eint.gjf
36.1 kB
MIBQAR_pore2_1COOH_methadone_2_Eint.out
544.6 kB
MIBQAR_pore2_1COOH_methadone_3_Eint.gjf
36.1 kB
MIBQAR_pore2_1COOH_methadone_3_Eint.out
544.4 kB
MIBQAR_pore2_1COOH_methadone_prot_1_Eint.gjf
36.2 kB
MIBQAR_pore2_1COOH_methadone_prot_1_Eint.out
544.9 kB
MIBQAR_pore2_1COOH_methadone_prot_2_Eint.gjf
36.2 kB
MIBQAR_pore2_1COOH_methadone_prot_2_Eint.out
545.0 kB
MIBQAR_pore2_1COOH_methadone_prot_3_Eint.gjf
36.3 kB
MIBQAR_pore2_1COOH_methadone_prot_3_Eint.out
545.2 kB
MIBQAR_pore2_1NH2_methadone_1_Eint.gjf
35.1 kB
MIBQAR_pore2_1NH2_methadone_1_Eint.out
519.5 kB
MIBQAR_pore2_1NH2_methadone_2_Eint.gjf
35.1 kB
MIBQAR_pore2_1NH2_methadone_2_Eint.out
519.6 kB
MIBQAR_pore2_1NH2_methadone_3_Eint.gjf
35.1 kB
MIBQAR_pore2_1NH2_methadone_3_Eint.out
519.6 kB
MIBQAR_pore2_1NH2_methadone_prot_1_Eint.gjf
35.2 kB
MIBQAR_pore2_1NH2_methadone_prot_1_Eint.out
520.2 kB
MIBQAR_pore2_1NH2_methadone_prot_2_Eint.gjf
35.2 kB
MIBQAR_pore2_1NH2_methadone_prot_2_Eint.out
520.1 kB
MIBQAR_pore2_1NH2_methadone_prot_3_Eint.gjf
35.2 kB
MIBQAR_pore2_1NH2_methadone_prot_3_Eint.out
520.1 kB
MIBQAR_pore2_1OH_methadone_1_Eint.gjf
34.1 kB
MIBQAR_pore2_1OH_methadone_1_Eint.out
512.5 kB
MIBQAR_pore2_1OH_methadone_2_Eint.gjf
34.1 kB
MIBQAR_pore2_1OH_methadone_2_Eint.out
512.6 kB
MIBQAR_pore2_1OH_methadone_3_Eint.gjf
34.1 kB
MIBQAR_pore2_1OH_methadone_3_Eint.out
512.6 kB
MIBQAR_pore2_1OH_methadone_prot_1_Eint.gjf
34.2 kB
MIBQAR_pore2_1OH_methadone_prot_1_Eint.out
513.2 kB
MIBQAR_pore2_1OH_methadone_prot_2_Eint.gjf
34.2 kB
MIBQAR_pore2_1OH_methadone_prot_2_Eint.out
513.2 kB
MIBQAR_pore2_1OH_methadone_prot_3_Eint.gjf
34.2 kB
MIBQAR_pore2_1OH_methadone_prot_3_Eint.out
513.1 kB
MIBQAR_pore2_methadone_1_Eint.gjf
33.0 kB
MIBQAR_pore2_methadone_1_Eint.out
496.8 kB
MIBQAR_pore2_methadone_2_Eint.gjf
33.0 kB
MIBQAR_pore2_methadone_2_Eint.out
496.7 kB
MIBQAR_pore2_methadone_3_Eint.gjf
33.0 kB
MIBQAR_pore2_methadone_3_Eint.out
496.7 kB
MIBQAR_pore2_methadone_prot_1_Eint.gjf
33.1 kB
MIBQAR_pore2_methadone_prot_1_Eint.out
497.3 kB
MIBQAR_pore2_methadone_prot_2_Eint.gjf
33.1 kB
MIBQAR_pore2_methadone_prot_2_Eint.out
497.5 kB
MIBQAR_pore2_methadone_prot_3_Eint.gjf
33.1 kB
MIBQAR_pore2_methadone_prot_3_Eint.out
497.5 kB
partial_geom_opt_after_docking
MIBQAR_pore1_1COOH_methadone_1_geom.gjf
23.6 kB
MIBQAR_pore1_1COOH_methadone_1_geom.out
14.3 MB
MIBQAR_pore1_1COOH_methadone_2_geom.gjf
23.6 kB
MIBQAR_pore1_1COOH_methadone_2_geom.out
18.2 MB
MIBQAR_pore1_1COOH_methadone_3_geom.gjf
23.6 kB
MIBQAR_pore1_1COOH_methadone_3_geom.out
18.1 MB
MIBQAR_pore1_1COOH_methadone_prot_1_geom.gjf
23.6 kB
MIBQAR_pore1_1COOH_methadone_prot_1_geom.out
11.0 MB
MIBQAR_pore1_1COOH_methadone_prot_2_geom.gjf
23.6 kB
MIBQAR_pore1_1COOH_methadone_prot_2_geom.out
7.7 MB
MIBQAR_pore1_1COOH_methadone_prot_3_geom.gjf
23.6 kB
MIBQAR_pore1_1COOH_methadone_prot_3_geom.out
6.2 MB
MIBQAR_pore1_1COOH_methadone_prot_3_geom_restart.gjf
18.4 kB
MIBQAR_pore1_1COOH_methadone_prot_3_geom_restart.out
7.8 MB
MIBQAR_pore1_1NH2_methadone_1_geom.gjf
22.7 kB
MIBQAR_pore1_1NH2_methadone_1_geom.out
13.2 MB
MIBQAR_pore1_1NH2_methadone_2_geom.gjf
22.7 kB
MIBQAR_pore1_1NH2_methadone_2_geom.out
7.4 MB
MIBQAR_pore1_1NH2_methadone_3_geom.gjf
22.7 kB
MIBQAR_pore1_1NH2_methadone_3_geom.out
9.6 MB
MIBQAR_pore1_1NH2_methadone_prot_1_geom.gjf
22.7 kB
MIBQAR_pore1_1NH2_methadone_prot_1_geom.out
26.6 MB
MIBQAR_pore1_1NH2_methadone_prot_2_geom.gjf
22.9 kB
MIBQAR_pore1_1NH2_methadone_prot_2_geom.out
13.4 MB
MIBQAR_pore1_1NH2_methadone_prot_3_geom.gjf
22.7 kB
MIBQAR_pore1_1NH2_methadone_prot_3_geom.out
23.1 MB
MIBQAR_pore1_1NH2_methadone_prot_3_geom_restart.gjf
17.1 kB
MIBQAR_pore1_1NH2_methadone_prot_3_geom_restart.out
28.2 MB
MIBQAR_pore1_1OH_methadone_1_geom.gjf
21.8 kB
MIBQAR_pore1_1OH_methadone_1_geom.out
31.2 MB
MIBQAR_pore1_1OH_methadone_2_geom.gjf
22.0 kB
MIBQAR_pore1_1OH_methadone_2_geom.out
8.0 MB
MIBQAR_pore1_1OH_methadone_3_geom.gjf
22.1 kB
MIBQAR_pore1_1OH_methadone_3_geom.out
11.8 MB
MIBQAR_pore1_1OH_methadone_prot_1_geom.gjf
22.0 kB
MIBQAR_pore1_1OH_methadone_prot_1_geom.out
9.9 MB
MIBQAR_pore1_1OH_methadone_prot_2_geom.gjf
22.1 kB
MIBQAR_pore1_1OH_methadone_prot_2_geom.out
14.4 MB
MIBQAR_pore1_1OH_methadone_prot_3_geom.gjf
22.0 kB
MIBQAR_pore1_1OH_methadone_prot_3_geom.out
15.0 MB
MIBQAR_pore1_methadone_1_geom.gjf
21.2 kB
MIBQAR_pore1_methadone_1_geom.out
16.3 MB
MIBQAR_pore1_methadone_2_geom.gjf
21.2 kB
MIBQAR_pore1_methadone_2_geom.out
10.2 MB
MIBQAR_pore1_methadone_3_geom.gjf
21.3 kB
MIBQAR_pore1_methadone_3_geom.out
20.3 MB
MIBQAR_pore1_methadone_prot_1_geom.gjf
21.3 kB
MIBQAR_pore1_methadone_prot_1_geom.out
16.9 MB
MIBQAR_pore1_methadone_prot_2_geom.gjf
21.3 kB
MIBQAR_pore1_methadone_prot_2_geom.out
41.9 MB
MIBQAR_pore1_methadone_prot_2_geom_restart.gjf
16.8 kB
MIBQAR_pore1_methadone_prot_2_geom_restart.out
8.9 MB
MIBQAR_pore1_methadone_prot_3_geom.gjf
21.4 kB
MIBQAR_pore1_methadone_prot_3_geom.out
12.5 MB
MIBQAR_pore1_methadone_prot_4cyclic_geom.gjf
21.4 kB
MIBQAR_pore1_methadone_prot_4cyclic_geom.out
11.1 MB
MIBQAR_pore2_1COOH_methadone_1_geom.gjf
23.4 kB
MIBQAR_pore2_1COOH_methadone_1_geom.out
12.6 MB
MIBQAR_pore2_1COOH_methadone_2_geom.gjf
23.7 kB
MIBQAR_pore2_1COOH_methadone_2_geom.out
10.1 MB
MIBQAR_pore2_1COOH_methadone_3_geom.gjf
23.4 kB
MIBQAR_pore2_1COOH_methadone_3_geom.out
16.6 MB
MIBQAR_pore2_1COOH_methadone_prot_1_geom.gjf
23.5 kB
MIBQAR_pore2_1COOH_methadone_prot_1_geom.out
9.0 MB
MIBQAR_pore2_1COOH_methadone_prot_2_geom.gjf
23.7 kB
MIBQAR_pore2_1COOH_methadone_prot_2_geom.out
15.8 MB
MIBQAR_pore2_1COOH_methadone_prot_3_geom.gjf
23.7 kB
MIBQAR_pore2_1COOH_methadone_prot_3_geom.out
7.0 MB
MIBQAR_pore2_1NH2_methadone_1_geom.gjf
22.8 kB
MIBQAR_pore2_1NH2_methadone_1_geom.out
10.7 MB
MIBQAR_pore2_1NH2_methadone_2_geom.gjf
22.8 kB
MIBQAR_pore2_1NH2_methadone_2_geom.out
20.3 MB
MIBQAR_pore2_1NH2_methadone_3_geom.gjf
22.7 kB
MIBQAR_pore2_1NH2_methadone_3_geom.out
7.9 MB
MIBQAR_pore2_1NH2_methadone_prot_1_geom.gjf
22.8 kB
MIBQAR_pore2_1NH2_methadone_prot_1_geom.out
20.4 MB
MIBQAR_pore2_1NH2_methadone_prot_2_geom.gjf
22.8 kB
MIBQAR_pore2_1NH2_methadone_prot_2_geom.out
14.7 MB
MIBQAR_pore2_1NH2_methadone_prot_3_geom.gjf
22.9 kB
MIBQAR_pore2_1NH2_methadone_prot_3_geom.out
12.3 MB
MIBQAR_pore2_1OH_methadone_1_geom.gjf
24.4 kB
MIBQAR_pore2_1OH_methadone_1_geom.out
34.5 MB
MIBQAR_pore2_1OH_methadone_2_geom.gjf
24.5 kB
MIBQAR_pore2_1OH_methadone_2_geom.out
9.1 MB
MIBQAR_pore2_1OH_methadone_3_geom.gjf
24.5 kB
MIBQAR_pore2_1OH_methadone_3_geom.out
8.7 MB
MIBQAR_pore2_1OH_methadone_prot_1_geom.gjf
24.3 kB
MIBQAR_pore2_1OH_methadone_prot_1_geom.out
8.0 MB
MIBQAR_pore2_1OH_methadone_prot_2_geom.gjf
24.4 kB
MIBQAR_pore2_1OH_methadone_prot_2_geom.out
19.5 MB
MIBQAR_pore2_1OH_methadone_prot_3_geom.gjf
24.4 kB
MIBQAR_pore2_1OH_methadone_prot_3_geom.out
15.8 MB
MIBQAR_pore2_methadone_1_geom.gjf
21.3 kB
MIBQAR_pore2_methadone_1_geom.out
19.5 MB
MIBQAR_pore2_methadone_2_geom.gjf
21.4 kB
MIBQAR_pore2_methadone_2_geom.out
9.4 MB
MIBQAR_pore2_methadone_3_geom.gjf
21.4 kB
MIBQAR_pore2_methadone_3_geom.out
6.6 MB
MIBQAR_pore2_methadone_prot_1_geom.gjf
21.3 kB
MIBQAR_pore2_methadone_prot_1_geom.out
9.2 MB
MIBQAR_pore2_methadone_prot_2_geom.gjf
21.4 kB
MIBQAR_pore2_methadone_prot_2_geom.out
14.1 MB
MIBQAR_pore2_methadone_prot_3_geom.gjf
21.5 kB
MIBQAR_pore2_methadone_prot_3_geom.out
10.8 MB
docking
MIBQAR_pore1-methadone.dlg
218.3 kB
MIBQAR_pore1-methadone.dpf
2.9 kB
MIBQAR_pore1-methadone.glg
78.9 kB
MIBQAR_pore1-methadone.gpf
1.0 kB
MIBQAR_pore1-methadone_protonated.dlg
221.4 kB
MIBQAR_pore1-methadone_protonated.dpf
3.0 kB
MIBQAR_pore1-methadone_protonated.glg
84.5 kB
MIBQAR_pore1-methadone_protonated.gpf
1.1 kB
MIBQAR_pore1-methadone_protonated_box464646.dlg
285.5 kB
MIBQAR_pore1-methadone_protonated_box464646.dpf
3.0 kB
MIBQAR_pore1-methadone_protonated_box464646.glg
86.1 kB
MIBQAR_pore1-methadone_protonated_box464646.gpf
1.1 kB
MIBQAR_pore1_1COOH-methadone.dlg
218.7 kB
MIBQAR_pore1_1COOH-methadone.dpf
2.9 kB
MIBQAR_pore1_1COOH-methadone.glg
96.1 kB
MIBQAR_pore1_1COOH-methadone.gpf
1.0 kB
MIBQAR_pore1_1COOH-methadone_protonated.dlg
247.1 kB
MIBQAR_pore1_1COOH-methadone_protonated.dpf
3.0 kB
MIBQAR_pore1_1COOH-methadone_protonated.glg
104.2 kB
MIBQAR_pore1_1COOH-methadone_protonated.gpf
1.1 kB
MIBQAR_pore1_1NH2-methadone.dlg
235.8 kB
MIBQAR_pore1_1NH2-methadone.dpf
2.9 kB
MIBQAR_pore1_1NH2-methadone.glg
93.2 kB
MIBQAR_pore1_1NH2-methadone.gpf
1.0 kB
MIBQAR_pore1_1NH2-methadone_protonated.dlg
239.0 kB
MIBQAR_pore1_1NH2-methadone_protonated.dpf
3.0 kB
MIBQAR_pore1_1NH2-methadone_protonated.glg
101.2 kB
MIBQAR_pore1_1NH2-methadone_protonated.gpf
1.1 kB
MIBQAR_pore1_1OH-methadone.dlg
241.4 kB
MIBQAR_pore1_1OH-methadone.dpf
2.9 kB
MIBQAR_pore1_1OH-methadone.glg
86.0 kB
MIBQAR_pore1_1OH-methadone.gpf
1.0 kB
MIBQAR_pore1_1OH-methadone_protonated.dlg
233.2 kB
MIBQAR_pore1_1OH-methadone_protonated.dpf
3.0 kB
MIBQAR_pore1_1OH-methadone_ptotonated.glg
92.9 kB
MIBQAR_pore1_1OH-methadone_ptotonated.gpf
1.1 kB
MIBQAR_pore2-methadone.dlg
212.6 kB
MIBQAR_pore2-methadone.dpf
2.9 kB
MIBQAR_pore2-methadone.glg
79.0 kB
MIBQAR_pore2-methadone.gpf
1.0 kB
MIBQAR_pore2-methadone_protonated.dlg
227.2 kB
MIBQAR_pore2-methadone_protonated.dpf
3.0 kB
MIBQAR_pore2-methadone_protonated.glg
84.7 kB
MIBQAR_pore2-methadone_protonated.gpf
1.1 kB
MIBQAR_pore2_1COOH-methadone.dlg
230.6 kB
MIBQAR_pore2_1COOH-methadone.dpf
2.9 kB
MIBQAR_pore2_1COOH-methadone.glg
94.6 kB
MIBQAR_pore2_1COOH-methadone.gpf
1.0 kB
MIBQAR_pore2_1COOH-methadone_protonated.dlg
228.3 kB
MIBQAR_pore2_1COOH-methadone_protonated.dpf
3.0 kB
MIBQAR_pore2_1COOH-methadone_protonated.glg
102.7 kB
MIBQAR_pore2_1COOH-methadone_protonated.gpf
1.1 kB
MIBQAR_pore2_1NH2-methadone.dlg
235.7 kB
MIBQAR_pore2_1NH2-methadone.dpf
2.9 kB
MIBQAR_pore2_1NH2-methadone.glg
93.3 kB
MIBQAR_pore2_1NH2-methadone.gpf
1.0 kB
MIBQAR_pore2_1NH2-methadone_protonated.dlg
239.1 kB
MIBQAR_pore2_1NH2-methadone_protonated.dpf
3.0 kB
MIBQAR_pore2_1NH2-methadone_protonated.glg
101.3 kB
MIBQAR_pore2_1NH2-methadone_protonated.gpf
1.1 kB
MIBQAR_pore2_1OH-methadone.dlg
229.9 kB
MIBQAR_pore2_1OH-methadone.dpf
2.9 kB
MIBQAR_pore2_1OH-methadone.glg
86.2 kB
MIBQAR_pore2_1OH-methadone.gpf
1.0 kB
MIBQAR_pore2_1OH-methadone_protonated.dlg
227.5 kB
MIBQAR_pore2_1OH-methadone_protonated.dpf
3.0 kB
MIBQAR_pore2_1OH-methadone_protonated.glg
93.1 kB
MIBQAR_pore2_1OH-methadone_protonated.gpf
1.1 kB
MOF5_oridonin
DFT
interaction_energy
MIBQAR_pore2_1Br_oridonin_2_Eint.gjf
32.6 kB
MIBQAR_pore2_1Br_oridonin_2_Eint.out
521.6 kB
MIBQAR_pore2_1Br_oridonin_3_Eint.gjf
32.6 kB
MIBQAR_pore2_1Br_oridonin_3_Eint.out
521.7 kB
MIBQAR_pore2_1CH2CH_oridonin_1_Eint.gjf
36.7 kB
MIBQAR_pore2_1CH2CH_oridonin_1_Eint.out
547.0 kB
MIBQAR_pore2_1CH2CH_oridonin_2_Eint.gjf
36.7 kB
MIBQAR_pore2_1CH2CH_oridonin_2_Eint.out
531.9 kB
MIBQAR_pore2_1CH2CH_oridonin_3_Eint.gjf
36.7 kB
MIBQAR_pore2_1CH2CH_oridonin_3_Eint.out
547.1 kB
MIBQAR_pore2_1CH3_oridonin_1_Eint.gjf
35.7 kB
MIBQAR_pore2_1CH3_oridonin_1_Eint.out
531.1 kB
MIBQAR_pore2_1CH3_oridonin_2_Eint.gjf
35.7 kB
MIBQAR_pore2_1CH3_oridonin_2_Eint.out
531.0 kB
MIBQAR_pore2_1CH3_oridonin_3_Eint.gjf
35.7 kB
MIBQAR_pore2_1CH3_oridonin_3_Eint.out
531.0 kB
MIBQAR_pore2_1COOH_oridonin_1_Eint.gjf
36.5 kB
MIBQAR_pore2_1COOH_oridonin_1_Eint.out
549.1 kB
MIBQAR_pore2_1COOH_oridonin_2_Eint.gjf
36.5 kB
MIBQAR_pore2_1COOH_oridonin_2_Eint.out
548.9 kB
MIBQAR_pore2_1COOH_oridonin_3_Eint.gjf
36.5 kB
MIBQAR_pore2_1COOH_oridonin_3_Eint.out
548.9 kB
MIBQAR_pore2_1NH2_oridonin_1_Eint.gjf
34.7 kB
MIBQAR_pore2_1NH2_oridonin_1_Eint.out
524.1 kB
MIBQAR_pore2_1NH2_oridonin_2_Eint.gjf
34.7 kB
MIBQAR_pore2_1NH2_oridonin_2_Eint.out
524.4 kB
MIBQAR_pore2_1NH2_oridonin_3_Eint.gjf
34.7 kB
MIBQAR_pore2_1NH2_oridonin_3_Eint.out
524.1 kB
MIBQAR_pore2_1OH_oridonin_1_Eint.gjf
33.6 kB
MIBQAR_pore2_1OH_oridonin_1_Eint.out
517.1 kB
MIBQAR_pore2_1OH_oridonin_2_Eint.gjf
33.6 kB
MIBQAR_pore2_1OH_oridonin_2_Eint.out
517.1 kB
MIBQAR_pore2_1OH_oridonin_3_Eint.gjf
33.6 kB
MIBQAR_pore2_1OH_oridonin_3_Eint.out
517.1 kB
MIBQAR_pore2_oridonin_1_Eint.gjf
30.7 kB
MIBQAR_pore2_oridonin_1_Eint.out
501.3 kB
MIBQAR_pore2_oridonin_2_Eint.gjf
32.6 kB
MIBQAR_pore2_oridonin_2_Eint.out
501.2 kB
MIBQAR_pore2_oridonin_3_Eint.gjf
32.6 kB
MIBQAR_pore2_oridonin_3_Eint.out
501.2 kB
partial_geom_opt_after_docking
MIBQAR_pore1_1Br_oridonin_1_geom.gjf
23.5 kB
MIBQAR_pore1_1Br_oridonin_1_geom.out
7.2 MB
MIBQAR_pore1_1Br_oridonin_2_geom.gjf
23.8 kB
MIBQAR_pore1_1Br_oridonin_2_geom.out
7.4 MB
MIBQAR_pore1_1CH2CH_oridonin_1_geom.gjf
24.7 kB
MIBQAR_pore1_1CH2CH_oridonin_1_geom.out
6.3 MB
MIBQAR_pore1_1CH3_oridonin_1_geom.gjf
24.0 kB
MIBQAR_pore1_1CH3_oridonin_1_geom.out
8.7 MB
MIBQAR_pore1_1CH3_oridonin_2_geom.gjf
23.7 kB
MIBQAR_pore1_1CH3_oridonin_2_geom.out
8.9 MB
MIBQAR_pore1_1CH3_oridonin_3_geom.gjf
23.7 kB
MIBQAR_pore1_1CH3_oridonin_3_geom.out
9.5 MB
MIBQAR_pore1_1COOH_oridonin_1_geom.gjf
23.9 kB
MIBQAR_pore1_1COOH_oridonin_1_geom.out
16.7 MB
MIBQAR_pore1_1COOH_oridonin_2_geom.gjf
23.8 kB
MIBQAR_pore1_1COOH_oridonin_2_geom.out
9.7 MB
MIBQAR_pore1_1COOH_oridonin_3_geom.gjf
23.7 kB
MIBQAR_pore1_1COOH_oridonin_3_geom.out
21.5 MB
MIBQAR_pore1_1NH2_oridonin_1_geom.gjf
23.5 kB
MIBQAR_pore1_1NH2_oridonin_1_geom.out
9.3 MB
MIBQAR_pore1_1NH2_oridonin_2_geom.gjf
23.5 kB
MIBQAR_pore1_1NH2_oridonin_2_geom.out
10.2 MB
MIBQAR_pore1_1NH2_oridonin_3_geom.gjf
23.4 kB
MIBQAR_pore1_1NH2_oridonin_3_geom.out
9.4 MB
MIBQAR_pore1_1OH_oridonin_1_geom.gjf
22.3 kB
MIBQAR_pore1_1OH_oridonin_1_geom.out
6.2 MB
MIBQAR_pore1_1OH_oridonin_2_geom.gjf
22.5 kB
MIBQAR_pore1_1OH_oridonin_2_geom.out
6.4 MB
MIBQAR_pore1_1OH_oridonin_3_geom.gjf
23.0 kB
MIBQAR_pore1_1OH_oridonin_3_geom.out
6.4 MB
MIBQAR_pore1_oridonin_1_geom.gjf
21.9 kB
MIBQAR_pore1_oridonin_1_geom.out
9.0 MB
MIBQAR_pore1_oridonin_2_geom.gjf
21.9 kB
MIBQAR_pore1_oridonin_2_geom.out
8.2 MB
MIBQAR_pore1_oridonin_3_geom.gjf
22.0 kB
MIBQAR_pore1_oridonin_3_geom.out
9.8 MB
MIBQAR_pore2_1Br_oridonin_1_geom.gjf
24.2 kB
MIBQAR_pore2_1Br_oridonin_1_geom.out
2.7 MB
MIBQAR_pore2_1Br_oridonin_2_geom.gjf
23.9 kB
MIBQAR_pore2_1Br_oridonin_2_geom.out
8.5 MB
MIBQAR_pore2_1Br_oridonin_3_geom.gjf
24.2 kB
MIBQAR_pore2_1Br_oridonin_3_geom.out
15.0 MB
MIBQAR_pore2_1CH2CH_oridonin_1_geom.gjf
24.8 kB
MIBQAR_pore2_1CH2CH_oridonin_1_geom.out
11.0 MB
MIBQAR_pore2_1CH2CH_oridonin_1_geom_restart.gjf
21.7 kB
MIBQAR_pore2_1CH2CH_oridonin_1_geom_restart.out
8.6 MB
MIBQAR_pore2_1CH2CH_oridonin_2_geom.gjf
24.7 kB
MIBQAR_pore2_1CH2CH_oridonin_2_geom.out
11.0 MB
MIBQAR_pore2_1CH2CH_oridonin_3_geom.gjf
24.7 kB
MIBQAR_pore2_1CH2CH_oridonin_3_geom.out
9.9 MB
MIBQAR_pore2_1CH2CH_oridonin_3_geom_restart.gjf
21.2 kB
MIBQAR_pore2_1CH2CH_oridonin_3_geom_restart.out
7.2 MB
MIBQAR_pore2_1CH3_oridonin_1_geom.gjf
24.1 kB
MIBQAR_pore2_1CH3_oridonin_1_geom.out
7.8 MB
MIBQAR_pore2_1CH3_oridonin_2_geom.gjf
23.9 kB
MIBQAR_pore2_1CH3_oridonin_2_geom.out
15.1 MB
MIBQAR_pore2_1CH3_oridonin_3_geom.gjf
23.9 kB
MIBQAR_pore2_1CH3_oridonin_3_geom.out
14.0 MB
MIBQAR_pore2_1COOH_oridonin_1_geom.gjf
23.9 kB
MIBQAR_pore2_1COOH_oridonin_1_geom.out
9.1 MB
MIBQAR_pore2_1COOH_oridonin_2_geom.gjf
23.9 kB
MIBQAR_pore2_1COOH_oridonin_2_geom.out
10.6 MB
MIBQAR_pore2_1COOH_oridonin_2_geom_restart.gjf
19.0 kB
MIBQAR_pore2_1COOH_oridonin_2_geom_restart.out
11.8 MB
MIBQAR_pore2_1COOH_oridonin_3_geom.gjf
23.9 kB
MIBQAR_pore2_1COOH_oridonin_3_geom.out
27.4 MB
MIBQAR_pore2_1COOH_oridonin_3_geom_restart.gjf
17.7 kB
MIBQAR_pore2_1COOH_oridonin_3_geom_restart.out
6.3 MB
MIBQAR_pore2_1NH2_oridonin_1_geom.gjf
23.5 kB
MIBQAR_pore2_1NH2_oridonin_1_geom.out
3.0 MB
MIBQAR_pore2_1NH2_oridonin_1_geom_restart.gjf
20.4 kB
MIBQAR_pore2_1NH2_oridonin_1_geom_restart.out
33.4 MB
MIBQAR_pore2_1NH2_oridonin_2_geom.gjf
23.4 kB
MIBQAR_pore2_1NH2_oridonin_2_geom.out
6.7 MB
MIBQAR_pore2_1NH2_oridonin_3_geom.gjf
23.3 kB
MIBQAR_pore2_1NH2_oridonin_3_geom.out
3.8 MB
MIBQAR_pore2_1NH2_oridonin_3_geom_restart.gjf
19.2 kB
MIBQAR_pore2_1NH2_oridonin_3_geom_restart.out
15.1 MB
MIBQAR_pore2_1OH_oridonin_1_geom.gjf
25.1 kB
MIBQAR_pore2_1OH_oridonin_1_geom.out
16.3 MB
MIBQAR_pore2_1OH_oridonin_1_geom_restart.gjf
19.5 kB
MIBQAR_pore2_1OH_oridonin_1_geom_restart.out
4.1 MB
MIBQAR_pore2_1OH_oridonin_2_geom.gjf
24.8 kB
MIBQAR_pore2_1OH_oridonin_2_geom.out
3.3 MB
MIBQAR_pore2_1OH_oridonin_2_geom_restart.gjf
21.8 kB
MIBQAR_pore2_1OH_oridonin_2_geom_restart.out
7.2 MB
MIBQAR_pore2_1OH_oridonin_3_geom.gjf
24.9 kB
MIBQAR_pore2_1OH_oridonin_3_geom.out
10.8 MB
MIBQAR_pore2_oridonin_1_geom.gjf
22.0 kB
MIBQAR_pore2_oridonin_1_geom.out
1.8 MB
MIBQAR_pore2_oridonin_1_geom_restart.gjf
19.2 kB
MIBQAR_pore2_oridonin_1_geom_restart.out
16.5 MB
MIBQAR_pore2_oridonin_2_geom.gjf
21.6 kB
MIBQAR_pore2_oridonin_2_geom.out
41.5 MB
MIBQAR_pore2_oridonin_3_geom.gjf
21.7 kB
MIBQAR_pore2_oridonin_3_geom.out
3.6 MB
MIBQAR_pore2_oridonin_3_geom_restart.gjf
18.5 kB
MIBQAR_pore2_oridonin_3_geom_restart.out
4.4 MB
pore_preparation
MIBQAR_pore1_1Br_partopt.gjf
24.7 kB
MIBQAR_pore1_1Br_partopt.out
1.2 MB
MIBQAR_pore1_1CH2CH_partopt.gjf
28.3 kB
MIBQAR_pore1_1CH2CH_partopt.out
6.5 MB
MIBQAR_pore1_1CH3_partopt.gjf
27.4 kB
MIBQAR_pore1_1CH3_partopt.out
2.5 MB
MIBQAR_pore1_1COOH_partopt.gjf
27.4 kB
MIBQAR_pore1_1COOH_partopt.out
10.3 MB
MIBQAR_pore1_1NH2_partopt.gjf
26.5 kB
MIBQAR_pore1_1NH2_partopt.out
6.1 MB
MIBQAR_pore1_1OH_partopt.gjf
25.6 kB
MIBQAR_pore1_1OH_partopt.out
3.2 MB
MIBQAR_pore1_2CH3_partopt.gjf
30.0 kB
MIBQAR_pore1_2CH3_partopt.out
7.5 MB
MIBQAR_pore2_1Br_partopt.gjf
24.7 kB
MIBQAR_pore2_1Br_partopt.out
1.1 MB
MIBQAR_pore2_1CH2CH_partopt.gjf
28.3 kB
MIBQAR_pore2_1CH2CH_partopt.out
5.7 MB
MIBQAR_pore2_1CH3_partopt.gjf
27.4 kB
MIBQAR_pore2_1CH3_partopt.out
1.6 MB
MIBQAR_pore2_1COOH_partopt.gjf
27.4 kB
MIBQAR_pore2_1COOH_partopt.out
10.2 MB
MIBQAR_pore2_1NH2_partopt.gjf
26.5 kB
MIBQAR_pore2_1NH2_partopt.out
2.7 MB
MIBQAR_pore2_1OH_partopt.gjf
25.6 kB
MIBQAR_pore2_1OH_partopt.out
2.2 MB
MIBQAR_pore2_partopt.gjf
24.7 kB
MIBQAR_pore2_partopt.out
1.3 MB
MIBQAR_pore_partopt.gjf
24.7 kB
MIBQAR_pore_partopt.out
1.3 MB
docking
MIBQAR_pore1_1Br_oridonin_box464646.glg
79.5 kB
MIBQAR_pore1_1Br_oridonin_box464646.gpf
967 Bytes
MIBQAR_pore1_1Br_oridonin_forbox464646.dlg
190.5 kB
MIBQAR_pore1_1Br_oridonin_forbox464646.dpf
2.9 kB
MIBQAR_pore1_1Br_partopt_geom.gjf
36.2 kB
MIBQAR_pore1_1CH2CH_oridonin.glg
83.7 kB
MIBQAR_pore1_1CH2CH_oridonin.gpf
1.0 kB
MIBQAR_pore1_1CH2CH_oridonin_box464646.glg
84.7 kB
MIBQAR_pore1_1CH2CH_oridonin_box464646.gpf
1.0 kB
MIBQAR_pore1_1CH2CH_oridonin_forbox464646.dlg
184.5 kB
MIBQAR_pore1_1CH2CH_oridonin_forbox464646.dpf
2.9 kB
MIBQAR_pore1_1CH3_oridonin_box464646.glg
83.3 kB
MIBQAR_pore1_1CH3_oridonin_box464646.gpf
968 Bytes
MIBQAR_pore1_1CH3_oridonin_forbox464646.dlg
215.1 kB
MIBQAR_pore1_1CH3_oridonin_forbox464646.dpf
2.9 kB
MIBQAR_pore1_1COOH_oridonin_box464646.glg
89.8 kB
MIBQAR_pore1_1COOH_oridonin_box464646.gpf
995 Bytes
MIBQAR_pore1_1COOH_oridonin_forbox464646.dlg
209.0 kB
MIBQAR_pore1_1COOH_oridonin_forbox464646.dpf
2.9 kB
MIBQAR_pore1_1NH2_oridonin_box464646.glg
86.8 kB
MIBQAR_pore1_1NH2_oridonin_box464646.gpf
989 Bytes
MIBQAR_pore1_1NH2_oridonin_forbox464646.dlg
202.9 kB
MIBQAR_pore1_1NH2_oridonin_forbox464646.dpf
2.9 kB
MIBQAR_pore1_1OH_oridonin_box464646.glg
80.7 kB
MIBQAR_pore1_1OH_oridonin_box464646.gpf
967 Bytes
MIBQAR_pore1_1OH_oridonin_forbox464646.dlg
221.3 kB
MIBQAR_pore1_1OH_oridonin_forbox464646.dpf
2.9 kB
MIBQAR_pore1_oridonin_box464646.glg
74.7 kB
MIBQAR_pore1_oridonin_box464646.gpf
963 Bytes
MIBQAR_pore1_oridonin_forbox464646.dlg
248.5 kB
MIBQAR_pore1_oridonin_forbox464646.dpf
2.9 kB
MIBQAR_pore2_1Br_oridonin_box464646.glg
79.6 kB
MIBQAR_pore2_1Br_oridonin_box464646.gpf
967 Bytes
MIBQAR_pore2_1Br_oridonin_forbox464646.dlg
239.6 kB
MIBQAR_pore2_1Br_oridonin_forbox464646.dpf
2.9 kB
MIBQAR_pore2_1CH2CH_oridonin_box464646.glg
84.8 kB
MIBQAR_pore2_1CH2CH_oridonin_box464646.gpf
970 Bytes
MIBQAR_pore2_1CH2CH_oridonin_forbox464646.dlg
270.4 kB
MIBQAR_pore2_1CH2CH_oridonin_forbox464646.dpf
2.9 kB
MIBQAR_pore2_1CH3_oridonin_box464646.glg
83.5 kB
MIBQAR_pore2_1CH3_oridonin_box464646.gpf
968 Bytes
MIBQAR_pore2_1CH3_oridonin_forbox464646.dlg
264.2 kB
MIBQAR_pore2_1CH3_oridonin_forbox464646.dpf
2.9 kB
MIBQAR_pore2_1COOH_oridonin_box464646.glg
88.3 kB
MIBQAR_pore2_1COOH_oridonin_box464646.gpf
995 Bytes
MIBQAR_pore2_1COOH_oridonin_forbox464646.dlg
233.7 kB
MIBQAR_pore2_1COOH_oridonin_forbox464646.dpf
2.9 kB
MIBQAR_pore2_1NH2_oridonin_box464646.glg
86.9 kB
MIBQAR_pore2_1NH2_oridonin_box464646.gpf
968 Bytes
MIBQAR_pore2_1NH2_oridonin_forbox464646.dlg
233.5 kB
MIBQAR_pore2_1NH2_oridonin_forbox464646.dpf
2.9 kB
MIBQAR_pore2_1OH_oridonin_box464646.glg
80.9 kB
MIBQAR_pore2_1OH_oridonin_box464646.gpf
967 Bytes
MIBQAR_pore2_1OH_oridonin_forbox464646.dlg
239.7 kB
MIBQAR_pore2_1OH_oridonin_forbox464646.dpf
2.9 kB
MIBQAR_pore2_oridonin_box464646.glg
74.9 kB
MIBQAR_pore2_oridonin_box464646.gpf
963 Bytes
MIBQAR_pore2_oridonin_forbox464646.dlg
269.0 kB
MIBQAR_pore2_oridonin_forbox464646.dpf
2.9 kB
PICOFs_drugs
DFT
cluster_preparation
PI-COF-4_geomopt.gjf
16.3 kB
PI-COF-4_geomopt.out
3.1 MB
PI-COF-5_geomopt.gjf
28.8 kB
PI-COF-5_geomopt.out
957.5 kB
interaction_energy
PI-COF-4_bupivacaine1_Eint.gjf
23.2 kB
PI-COF-4_bupivacaine1_Eint.out
292.1 kB
PI-COF-4_bupivacaine2_Eint.gjf
23.2 kB
PI-COF-4_bupivacaine2_Eint.out
292.6 kB
PI-COF-4_bupivacaine3_Eint.gjf
23.2 kB
PI-COF-4_bupivacaine3_Eint.out
292.1 kB
PI-COF-4_caffeine1_Eint.gjf
21.0 kB
PI-COF-4_caffeine1_Eint.out
272.3 kB
PI-COF-4_caffeine2_Eint.gjf
21.0 kB
PI-COF-4_caffeine2_Eint.out
272.3 kB
PI-COF-4_captopril1_Eint.gjf
21.4 kB
PI-COF-4_captopril1_Eint.out
275.5 kB
PI-COF-4_captopril2_Eint.gjf
21.4 kB
PI-COF-4_captopril2_Eint.out
275.6 kB
PI-COF-4_captopril3_Eint.gjf
21.4 kB
PI-COF-4_captopril3_Eint.out
275.6 kB
PI-COF-4_captopril_anion1_Eint.gjf
21.4 kB
PI-COF-4_captopril_anion1_Eint.out
275.7 kB
PI-COF-4_captopril_anion3_Eint.gjf
21.3 kB
PI-COF-4_captopril_anion3_Eint.out
275.1 kB
PI-COF-4_etoricoxib1_Eint.gjf
22.3 kB
PI-COF-4_etoricoxib1_Eint.out
289.0 kB
PI-COF-4_etoricoxib2_Eint.gjf
22.3 kB
PI-COF-4_etoricoxib2_Eint.out
289.1 kB
PI-COF-4_etoricoxib3_Eint.gjf
22.3 kB
PI-COF-4_etoricoxib3_Eint.out
289.2 kB
PI-COF-4_ibuprofen1_Eint.gjf
21.8 kB
PI-COF-4_ibuprofen1_Eint.out
278.4 kB
PI-COF-4_ibuprofen2_Eint.gjf
21.8 kB
PI-COF-4_ibuprofen2_Eint.out
278.3 kB
PI-COF-4_ibuprofen3_Eint.gjf
21.8 kB
PI-COF-4_ibuprofen3_Eint.out
278.4 kB
PI-COF-4_ibuprofen_anion1_Eint.gjf
21.7 kB
PI-COF-4_ibuprofen_anion1_Eint.out
279.9 kB
PI-COF-4_ibuprofen_anion2_Eint.gjf
21.7 kB
PI-COF-4_ibuprofen_anion2_Eint.out
295.5 kB
PI-COF-4_ibuprofen_anion3_Eint.gjf
21.7 kB
PI-COF-4_ibuprofen_anion3_Eint.out
39.8 kB
PI-COF-4_thyroxine1_Eint.gjf
21.9 kB
PI-COF-4_thyroxine1_Eint.out
216.5 kB
PI-COF-4_thyroxine2_Eint.gjf
21.9 kB
PI-COF-4_thyroxine2_Eint.out
216.4 kB
PI-COF-4_thyroxine3_Eint.gjf
21.9 kB
PI-COF-4_thyroxine3_Eint.out
216.7 kB
PI-COF-4_thyroxine_zwitterion1_Eint.gjf
21.9 kB
PI-COF-4_thyroxine_zwitterion1_Eint.out
216.6 kB
PI-COF-4_thyroxine_zwitterion2_Eint.gjf
21.9 kB
PI-COF-4_thyroxine_zwitterion2_Eint.out
216.4 kB
PI-COF-4_thyroxine_zwitterion3_Eint.gjf
21.9 kB
PI-COF-4_thyroxine_zwitterion3_Eint.out
216.6 kB
PI-COF-4_valproicacid1_Eint.gjf
21.2 kB
PI-COF-4_valproicacid1_Eint.out
270.5 kB
PI-COF-4_valproicacid2_Eint.gjf
21.2 kB
PI-COF-4_valproicacid2_Eint.out
270.4 kB
PI-COF-4_valproicacid3_Eint.gjf
21.2 kB
PI-COF-4_valproicacid3_Eint.out
270.4 kB
PI-COF-4_valproicacid_anion1_Eint.gjf
21.1 kB
PI-COF-4_valproicacid_anion1_Eint.out
270.7 kB
PI-COF-4_valproicacid_anion2_Eint.gjf
21.1 kB
PI-COF-4_valproicacid_anion2_Eint.out
270.3 kB
PI-COF-4_valproicacid_anion2_Eint_fromDFT.gjf
21.1 kB
PI-COF-4_valproicacid_anion2_Eint_fromDFT.out
270.3 kB
PI-COF-4_valproicacid_anion3_Eint.gjf
21.1 kB
PI-COF-4_valproicacid_anion3_Eint.out
270.3 kB
PI-COF-5_caffeine1_Eint.gjf
34.8 kB
PI-COF-5_caffeine1_Eint.out
479.4 kB
PI-COF-5_caffeine2_Eint.gjf
34.8 kB
PI-COF-5_caffeine2_Eint.out
479.4 kB
PI-COF-5_caffeine3_Eint.gjf
34.8 kB
PI-COF-5_caffeine3_Eint.out
484.2 kB
PI-COF-5_captopril1_Eint.gjf
35.2 kB
PI-COF-5_captopril1_Eint.out
482.6 kB
PI-COF-5_captopril2_Eint.gjf
35.2 kB
PI-COF-5_captopril2_Eint.out
482.8 kB
PI-COF-5_captopril3_Eint.gjf
35.2 kB
PI-COF-5_captopril3_Eint.out
483.3 kB
PI-COF-5_ibuprofen1_Eint.gjf
35.6 kB
PI-COF-5_ibuprofen1_Eint.out
485.3 kB
PI-COF-5_ibuprofen2_Eint.gjf
35.6 kB
PI-COF-5_ibuprofen2_Eint.out
485.4 kB
PI-COF-5_ibuprofen3_Eint.gjf
35.6 kB
PI-COF-5_ibuprofen3_Eint.out
485.3 kB
partial_geom_opt_after_docking
PI-COF-4_bupivacaine1.gjf
14.6 kB
PI-COF-4_bupivacaine1.out
8.8 MB
PI-COF-4_bupivacaine2.gjf
14.6 kB
PI-COF-4_bupivacaine2.out
18.2 MB
PI-COF-4_bupivacaine3.gjf
14.8 kB
PI-COF-4_bupivacaine3.out
12.5 MB
PI-COF-4_caffeine1.gjf
13.9 kB
PI-COF-4_caffeine1.out
8.0 MB
PI-COF-4_caffeine2.gjf
14.0 kB
PI-COF-4_caffeine2.out
4.5 MB
PI-COF-4_captopril1.gjf
14.0 kB
PI-COF-4_captopril1.out
15.9 MB
PI-COF-4_captopril2.gjf
14.1 kB
PI-COF-4_captopril2.out
13.6 MB
PI-COF-4_captopril3.gjf
14.1 kB
PI-COF-4_captopril3.out
5.9 MB
PI-COF-4_captopril_anion1.gjf
14.0 kB
PI-COF-4_captopril_anion1.out
111.7 kB
PI-COF-4_captopril_anion1_restart-from-HF.gjf
10.5 kB
PI-COF-4_captopril_anion1_restart-from-HF.out
4.4 MB
PI-COF-4_captopril_anion2.gjf
14.0 kB
PI-COF-4_captopril_anion2.out
1.3 MB
PI-COF-4_captopril_anion3.gjf
14.0 kB
PI-COF-4_captopril_anion3.out
374.1 kB
PI-COF-4_captopril_anion3_HF-restart.gjf
10.5 kB
PI-COF-4_captopril_anion3_HF-restart.out
4.7 MB
PI-COF-4_captopril_anion3_HF.gjf
14.0 kB
PI-COF-4_captopril_anion3_HF.out
2.7 MB
PI-COF-4_captopril_anion3_restart-from-HF.gjf
10.2 kB
PI-COF-4_captopril_anion3_restart-from-HF.out
6.2 MB
PI-COF-4_captopril_anion3_restart-from-HF_2.gjf
10.5 kB
PI-COF-4_captopril_anion3_restart-from-HF_2.out
4.8 MB
PI-COF-4_captopril_anion3_restart-from-HF_copyPBEPBE.out
7.1 MB
PI-COF-4_etoricoxib1.gjf
14.4 kB
PI-COF-4_etoricoxib1.out
2.7 MB
PI-COF-4_etoricoxib1_restart1.gjf
10.7 kB
PI-COF-4_etoricoxib1_restart1.out
19.9 MB
PI-COF-4_etoricoxib2.gjf
14.4 kB
PI-COF-4_etoricoxib2.out
7.8 MB
PI-COF-4_etoricoxib2_restart1.gjf
10.7 kB
PI-COF-4_etoricoxib2_restart1.out
3.6 MB
PI-COF-4_etoricoxib3.gjf
14.4 kB
PI-COF-4_etoricoxib3.out
15.1 MB
PI-COF-4_ibuprofen1.gjf
14.2 kB
PI-COF-4_ibuprofen1.out
2.0 MB
PI-COF-4_ibuprofen1_restart1.gjf
10.2 kB
PI-COF-4_ibuprofen1_restart1.out
16.5 MB
PI-COF-4_ibuprofen1_restart2.gjf
15.2 kB
PI-COF-4_ibuprofen1_restart2.out
2.2 MB
PI-COF-4_ibuprofen2.gjf
14.2 kB
PI-COF-4_ibuprofen2.out
2.6 MB
PI-COF-4_ibuprofen2_restart1.gjf
10.7 kB
PI-COF-4_ibuprofen2_restart1.out
22.7 MB
PI-COF-4_ibuprofen2_restart2.gjf
11.2 kB
PI-COF-4_ibuprofen2_restart2.out
1.5 MB
PI-COF-4_ibuprofen3.gjf
14.3 kB
PI-COF-4_ibuprofen3.out
12.9 MB
PI-COF-4_ibuprofen4.gjf
14.3 kB
PI-COF-4_ibuprofen4.out
24.8 MB
PI-COF-4_ibuprofen5.gjf
14.2 kB
PI-COF-4_ibuprofen5.out
33.5 MB
PI-COF-4_ibuprofen_anion1.gjf
14.1 kB
PI-COF-4_ibuprofen_anion1.out
115.7 kB
PI-COF-4_ibuprofen_anion1_HF.gjf
14.1 kB
PI-COF-4_ibuprofen_anion1_HF.out
753.9 kB
PI-COF-4_ibuprofen_anion1_HF_restart1.gjf
11.2 kB
PI-COF-4_ibuprofen_anion1_HF_restart1.out
5.5 MB
PI-COF-4_ibuprofen_anion1_HF_restart2.gjf
10.9 kB
PI-COF-4_ibuprofen_anion1_HF_restart2.out
5.9 MB
PI-COF-4_ibuprofen_anion1_HF_restart3.gjf
11.2 kB
PI-COF-4_ibuprofen_anion1_HF_restart3.out
1.2 MB
PI-COF-4_ibuprofen_anion1_restart-from-HF.gjf
10.7 kB
PI-COF-4_ibuprofen_anion1_restart-from-HF.out
4.8 MB
PI-COF-4_ibuprofen_anion2.gjf
14.2 kB
PI-COF-4_ibuprofen_anion2.out
111.3 kB
PI-COF-4_ibuprofen_anion2_HF.gjf
14.2 kB
PI-COF-4_ibuprofen_anion2_HF.out
649.3 kB
PI-COF-4_ibuprofen_anion2_HF_restart1.gjf
10.9 kB
PI-COF-4_ibuprofen_anion2_HF_restart1.out
6.0 MB
PI-COF-4_ibuprofen_anion2_HF_restart2.gjf
10.9 kB
PI-COF-4_ibuprofen_anion2_HF_restart2.out
4.4 MB
PI-COF-4_ibuprofen_anion2_HF_restart3.gjf
10.9 kB
PI-COF-4_ibuprofen_anion2_HF_restart3.out
5.9 MB
PI-COF-4_ibuprofen_anion2_HF_restart4.gjf
11.7 kB
PI-COF-4_ibuprofen_anion2_HF_restart4.out
3.5 MB
PI-COF-4_ibuprofen_anion2_restart-from-HF.gjf
10.7 kB
PI-COF-4_ibuprofen_anion2_restart-from-HF.out
5.9 MB
PI-COF-4_ibuprofen_anion2_restart-from-HF_firsttry.out
113.8 kB
PI-COF-4_ibuprofen_anion2_restart-from-HF_secondtry.out
114.2 kB
PI-COF-4_ibuprofen_anion3.gjf
14.1 kB
PI-COF-4_ibuprofen_anion3.out
116.1 kB
PI-COF-4_ibuprofen_anion3_HF.gjf
14.1 kB
PI-COF-4_ibuprofen_anion3_HF.out
5.3 MB
PI-COF-4_ibuprofen_anion3_HF_restart1.gjf
11.9 kB
PI-COF-4_ibuprofen_anion3_HF_restart1.out
5.5 MB
PI-COF-4_ibuprofen_anion3_HF_restart2.gjf
11.4 kB
PI-COF-4_ibuprofen_anion3_HF_restart2.out
6.0 MB
PI-COF-4_ibuprofen_anion3_restart-from-HF.gjf
10.7 kB
PI-COF-4_ibuprofen_anion3_restart-from-HF.out
11.4 MB
PI-COF-4_ibuprofen_anion3_restart-from-HF_2.gjf
11.4 kB
PI-COF-4_ibuprofen_anion3_restart-from-HF_2.out
0 Bytes
PI-COF-4_ibuprofen_anion3_restart-from-HF_firsttry.out
616.6 kB
PI-COF-4_ibuprofen_anion3_restart-from-HF_secondtry.out
5.2 MB
PI-COF-4_ibuprofen_anion3_restart-from-HF_thirdtry.gjf
11.4 kB
PI-COF-4_ibuprofen_anion3_restart-from-HF_thirdtry.out
1.1 MB
PI-COF-4_thyroxine1.gjf
14.2 kB
PI-COF-4_thyroxine1.out
10.0 MB
PI-COF-4_thyroxine2.gjf
14.2 kB
PI-COF-4_thyroxine2.out
13.8 MB
PI-COF-4_thyroxine3.gjf
14.2 kB
PI-COF-4_thyroxine3.out
13.0 MB
PI-COF-4_thyroxine_zwitterion1.gjf
14.3 kB
PI-COF-4_thyroxine_zwitterion1.out
6.5 MB
PI-COF-4_thyroxine_zwitterion1_HF.gjf
14.3 kB
PI-COF-4_thyroxine_zwitterion1_HF.out
7.1 MB
PI-COF-4_thyroxine_zwitterion1_restart-from-HF.gjf
11.0 kB
PI-COF-4_thyroxine_zwitterion1_restart-from-HF.out
5.2 MB
PI-COF-4_thyroxine_zwitterion2.gjf
14.3 kB
PI-COF-4_thyroxine_zwitterion2.out
11.8 MB
PI-COF-4_thyroxine_zwitterion2_HF.gjf
14.3 kB
PI-COF-4_thyroxine_zwitterion2_HF.out
12.8 MB
PI-COF-4_thyroxine_zwitterion2_restart-from-HF.gjf
11.3 kB
PI-COF-4_thyroxine_zwitterion2_restart-from-HF.out
18.0 MB
PI-COF-4_thyroxine_zwitterion3.gjf
14.3 kB
PI-COF-4_thyroxine_zwitterion3.out
2.9 MB
PI-COF-4_thyroxine_zwitterion3_HF.gjf
14.3 kB
PI-COF-4_thyroxine_zwitterion3_HF.out
9.8 MB
PI-COF-4_thyroxine_zwitterion3_restart-from-HF.gjf
11.0 kB
PI-COF-4_thyroxine_zwitterion3_restart-from-HF.out
13.8 MB
PI-COF-4_valproicacid1.gjf
14.0 kB
PI-COF-4_valproicacid1.out
2.4 MB
PI-COF-4_valproicacid1_restart1.gjf
9.9 kB
PI-COF-4_valproicacid1_restart1.out
11.4 MB
PI-COF-4_valproicacid2.gjf
14.0 kB
PI-COF-4_valproicacid2.out
9.1 MB
PI-COF-4_valproicacid3.gjf
14.0 kB
PI-COF-4_valproicacid3.out
9.2 MB
PI-COF-4_valproicacid_anion1.gjf
14.0 kB
PI-COF-4_valproicacid_anion1.out
111.8 kB
PI-COF-4_valproicacid_anion1_HF.gjf
14.0 kB
PI-COF-4_valproicacid_anion1_HF.out
2.2 MB
PI-COF-4_valproicacid_anion1_HF_restart.gjf
10.9 kB
PI-COF-4_valproicacid_anion1_HF_restart.out
3.1 MB
PI-COF-4_valproicacid_anion1_HF_restart2.gjf
10.9 kB
PI-COF-4_valproicacid_anion1_HF_restart2.out
2.9 MB
PI-COF-4_valproicacid_anion1_restart-from-HF.gjf
11.3 kB
PI-COF-4_valproicacid_anion1_restart-from-HF.out
3.0 MB
PI-COF-4_valproicacid_anion1_restart-from-HFandDFT.gjf
10.9 kB
PI-COF-4_valproicacid_anion1_restart-from-HFandDFT.out
107.9 kB
PI-COF-4_valproicacid_anion2.gjf
14.0 kB
PI-COF-4_valproicacid_anion2.out
365.9 kB
PI-COF-4_valproicacid_anion2_HF.gjf
14.0 kB
PI-COF-4_valproicacid_anion2_HF.out
1.8 MB
PI-COF-4_valproicacid_anion2_HF_restart.gjf
10.4 kB
PI-COF-4_valproicacid_anion2_HF_restart.out
8.3 MB
PI-COF-4_valproicacid_anion2_HF_restart2.gjf
10.4 kB
PI-COF-4_valproicacid_anion2_HF_restart2.out
4.0 MB
PI-COF-4_valproicacid_anion2_restart-from-HF.gjf
10.4 kB
PI-COF-4_valproicacid_anion2_restart-from-HF.out
3.4 MB
PI-COF-4_valproicacid_anion2_restart-from-HFandDFT.gjf
10.4 kB
PI-COF-4_valproicacid_anion2_restart-from-HFandDFT.out
2.1 MB
PI-COF-4_valproicacid_anion2_restart-from-HFandDFT2.gjf
10.9 kB
PI-COF-4_valproicacid_anion2_restart-from-HFandDFT2.out
3.2 MB
PI-COF-4_valproicacid_anion2_restart-from-HFandDFT_firsttry.out
107.5 kB
PI-COF-4_valproicacid_anion3.gjf
14.1 kB
PI-COF-4_valproicacid_anion3.out
256.3 kB
PI-COF-4_valproicacid_anion3_HF.gjf
14.1 kB
PI-COF-4_valproicacid_anion3_HF.out
6.2 MB
PI-COF-4_valproicacid_anion3_HF_restart1.gjf
11.3 kB
PI-COF-4_valproicacid_anion3_HF_restart1.out
5.1 MB
PI-COF-4_valproicacid_anion3_restart-from-HF.gjf
11.6 kB
PI-COF-4_valproicacid_anion3_restart-from-HF.out
115.6 kB
PI-COF-4_valproicacid_anion3_restart-from-HF2.gjf
11.6 kB
PI-COF-4_valproicacid_anion3_restart-from-HF2.out
3.4 MB
PI-COF-5_caffeine1.gjf
23.9 kB
PI-COF-5_caffeine1.out
12.0 MB
PI-COF-5_caffeine2.gjf
24.0 kB
PI-COF-5_caffeine2.out
10.5 MB
PI-COF-5_caffeine3.gjf
24.0 kB
PI-COF-5_caffeine3.out
16.8 MB
PI-COF-5_captopril1.gjf
24.1 kB
PI-COF-5_captopril1.out
12.2 MB
PI-COF-5_captopril2.gjf
24.1 kB
PI-COF-5_captopril2.out
40.7 MB
PI-COF-5_captopril2_restart1.gjf
17.5 kB
PI-COF-5_captopril2_restart1.out
5.2 MB
PI-COF-5_captopril3.gjf
24.1 kB
PI-COF-5_captopril3.out
4.1 MB
PI-COF-5_captopril3_restart.gjf
17.5 kB
PI-COF-5_captopril3_restart.out
27.3 MB
PI-COF-5_captopril3_restart2.gjf
18.0 kB
PI-COF-5_captopril3_restart2.out
12.6 MB
PI-COF-5_ibuprofen1.gjf
24.2 kB
PI-COF-5_ibuprofen1.out
9.0 MB
PI-COF-5_ibuprofen2.gjf
24.2 kB
PI-COF-5_ibuprofen2.out
35.2 MB
PI-COF-5_ibuprofen3.gjf
24.2 kB
PI-COF-5_ibuprofen3.out
18.1 MB
docking
PI-COF-4_bupivacaine.dlg
204.9 kB
PI-COF-4_bupivacaine.dpf
3.0 kB
PI-COF-4_bupivacaine.glg
83.3 kB
PI-COF-4_bupivacaine.gpf
1.1 kB
PI-COF-4_caffeine.dlg
120.0 kB
PI-COF-4_caffeine.dpf
3.0 kB
PI-COF-4_caffeine.glg
83.3 kB
PI-COF-4_caffeine.gpf
1.1 kB
PI-COF-4_captopril.dlg
152.3 kB
PI-COF-4_captopril.dpf
3.0 kB
PI-COF-4_captopril.glg
83.3 kB
PI-COF-4_captopril.gpf
1.1 kB
PI-COF-4_captopril_anion.dlg
139.7 kB
PI-COF-4_captopril_anion.dpf
3.0 kB
PI-COF-4_captopril_anion.glg
83.3 kB
PI-COF-4_captopril_anion.gpf
1.1 kB
PI-COF-4_etoricoxib.dlg
166.5 kB
PI-COF-4_etoricoxib.dpf
3.1 kB
PI-COF-4_etoricoxib.glg
91.3 kB
PI-COF-4_etoricoxib.gpf
1.2 kB
PI-COF-4_ibuprofen.dlg
183.0 kB
PI-COF-4_ibuprofen.dpf
2.9 kB
PI-COF-4_ibuprofen.glg
75.3 kB
PI-COF-4_ibuprofen.gpf
1.0 kB
PI-COF-4_ibuprofen_anion.dlg
160.9 kB
PI-COF-4_ibuprofen_anion.dpf
2.9 kB
PI-COF-4_ibuprofen_anion.glg
67.3 kB
PI-COF-4_ibuprofen_anion.gpf
967 Bytes
PI-COF-4_thyroxine.dlg
180.0 kB
PI-COF-4_thyroxine.dpf
3.1 kB
PI-COF-4_thyroxine.glg
91.3 kB
PI-COF-4_thyroxine.gpf
1.2 kB
PI-COF-4_thyroxine_zwitterion.dlg
173.1 kB
PI-COF-4_thyroxine_zwitterion.dpf
3.1 kB
PI-COF-4_thyroxine_zwitterion.glg
91.3 kB
PI-COF-4_thyroxine_zwitterion.gpf
1.2 kB
PI-COF-4_valproicacid.dlg
142.2 kB
PI-COF-4_valproicacid.dpf
2.9 kB
PI-COF-4_valproicacid.glg
67.3 kB
PI-COF-4_valproicacid.gpf
967 Bytes
PI-COF-4_valproicacid_anion.dlg
137.3 kB
PI-COF-4_valproicacid_anion.dpf
2.8 kB
PI-COF-4_valproicacid_anion.glg
59.3 kB
PI-COF-4_valproicacid_anion.gpf
900 Bytes
PI-COF-5_caffeine.dlg
123.4 kB
PI-COF-5_caffeine.dpf
3.0 kB
PI-COF-5_caffeine.glg
96.3 kB
PI-COF-5_caffeine.gpf
1.1 kB
PI-COF-5_captopril.dlg
171.9 kB
PI-COF-5_captopril.dpf
3.0 kB
PI-COF-5_captopril.glg
96.3 kB
PI-COF-5_captopril.gpf
1.1 kB
PI-COF-5_captopril_anion.dlg
162.6 kB
PI-COF-5_captopril_anion.dpf
3.0 kB
PI-COF-5_captopril_anion.glg
96.3 kB
PI-COF-5_captopril_anion.gpf
1.1 kB
PI-COF-5_ibuprofen.dlg
174.5 kB
PI-COF-5_ibuprofen.dpf
2.9 kB
PI-COF-5_ibuprofen.glg
89.4 kB
PI-COF-5_ibuprofen.gpf
1.0 kB
PI-COF-5_ibuprofen_anion.dlg
165.1 kB
PI-COF-5_ibuprofen_anion.dpf
2.9 kB
PI-COF-5_ibuprofen_anion.glg
82.6 kB
PI-COF-5_ibuprofen_anion.gpf
967 Bytes
README.txt
984 Bytes