choderalab mcce-charges issues

choderalab / mcce-charges

generating ligand charges

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issues

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error with mcce3.5

#63 fedaaali closed 5 years ago
2
rxn in tpl

#62 fedaaali opened 5 years ago
17
Fixing erlotinib and vemurafenib

#61 bas-rustenburg closed 6 years ago
0
Updated inhibitors

#60 bas-rustenburg closed 6 years ago
0
large vdw

#59 SalahBioPhysics opened 7 years ago
0
new excel sheet

#58 SalahBioPhysics closed 7 years ago
0
Update Excel spreadsheet?

#57 jchodera opened 7 years ago
1
update new data

#56 SalahBioPhysics closed 7 years ago
0
Summary

#55 SalahBioPhysics closed 7 years ago
0
New data after fixing VDW clashes

#54 SalahBioPhysics closed 7 years ago
0
vdw clashes

#53 SalahBioPhysics closed 7 years ago
9
Compile some true apo structures for comparison to pseudo-apo structures

#52 jchodera opened 7 years ago
0
Keeping track of input positions

#51 bas-rustenburg opened 7 years ago
0
Binding Energy Analysis

#50 SalahBioPhysics opened 8 years ago
5
Binding Energy Analysis For One Protein-Ligand Complex

#49 SalahBioPhysics closed 8 years ago
0
Proteins to relax

#48 SalahBioPhysics closed 7 years ago
37
Messy pdb structure

#47 bas-rustenburg opened 8 years ago
9
new excel sheet

#46 SalahBioPhysics closed 8 years ago
0
mcce default data runs

#45 SalahBioPhysics closed 8 years ago
0
summary of mcce protein-inhibitor runs

#44 SalahBioPhysics closed 8 years ago
8
51 mcce quick runs

#43 SalahBioPhysics closed 8 years ago
0
His-peptides

#42 jchodera opened 8 years ago
4
inhibitors net charge at ph 7.4 in soln

#41 SalahBioPhysics closed 8 years ago
0
running monte carlo sampling 5 times all at the same ph

#40 SalahBioPhysics closed 8 years ago
0
list of things we could do to make automation easier

#39 SalahBioPhysics opened 8 years ago
2
Epik output

#38 SalahBioPhysics closed 8 years ago
5
update

#37 SalahBioPhysics closed 8 years ago
0
Report May 31

#36 SalahBioPhysics closed 8 years ago
5
add fort.38

#35 SalahBioPhysics closed 8 years ago
0
report on 10 proteins/8 inhibitors

#34 SalahBioPhysics closed 8 years ago
2
Ponatinib output files

#33 SalahBioPhysics closed 8 years ago
7
removed big files

#32 SalahBioPhysics closed 8 years ago
0
removed big files

#31 SalahBioPhysics closed 8 years ago
0
removed big files

#30 SalahBioPhysics closed 8 years ago
0
Removed some big files

#29 SalahBioPhysics closed 8 years ago
1
Added a new dir with all of the mcce files

#28 SalahBioPhysics closed 8 years ago
1
[WIP] Trying to write out CONECT records in PDB

#27 jchodera closed 8 years ago
5
Add multi-protomer PDB files for inhibitors

#26 jchodera closed 8 years ago
0
abl-imatinib and abl-bosunitib: kinase-inhibitor complexes

#25 DivyaMatta15 opened 8 years ago
15
Add Ponatinib structures

#24 jchodera closed 8 years ago
0
Prioritizing kinase:inhibitor complexes

#23 jchodera opened 8 years ago
13
Checking in PDBs

#22 steven-albanese closed 8 years ago
3
Add some missing files

#21 jchodera closed 8 years ago
0
Use PDB atom names for kinase inhibitors

#20 jchodera closed 8 years ago
0
Add single-protomer PDB files for charged small molecules

#19 jchodera closed 8 years ago
0
Update kinase inhibitors with charged protomers and state penalty output files

#18 jchodera closed 8 years ago
0
question regarding epik output files

#17 DivyaMatta15 closed 8 years ago
59
Update kinase inhibitors

#16 jchodera closed 8 years ago
0
Restrict Epik to 6 kT energy penalty and fix HIS-HIS system

#15 jchodera closed 8 years ago
0
regarding conformers

#14 DivyaMatta15 closed 8 years ago
29