User contributions for Rstein

15 April 2019

• 15:5415:54, 15 April 2019 diff hist +1,649‎ How to do parameter scanning ‎No edit summary

12 April 2019

• 19:0219:02, 12 April 2019 diff hist +92‎ Adding Static Waters to the Protein Structure ‎No edit summary current
• 19:0019:00, 12 April 2019 diff hist +12‎ Adding Static Waters to the Protein Structure ‎No edit summary
• 19:0019:00, 12 April 2019 diff hist +155‎ Adding Static Waters to the Protein Structure ‎No edit summary

4 April 2019

• 18:0918:09, 4 April 2019 diff hist +25‎ Protein Target Preparation ‎ →‎Ligand Desolvation
• 18:0818:08, 4 April 2019 diff hist +2‎ Protein Target Preparation ‎ →‎Electrostatics

3 April 2019

• 22:3122:31, 3 April 2019 diff hist +5,645‎ Protein Target Preparation ‎No edit summary

5 March 2019

• 00:2100:21, 5 March 2019 diff hist +8‎ Tutorial on running Molecular Dynamics for GIST grid generation ‎ →‎Combining GIST grids current
• 00:2000:20, 5 March 2019 diff hist +286‎ Tutorial on running Molecular Dynamics for GIST grid generation ‎ →‎Combining GIST grids

4 March 2019

• 18:5318:53, 4 March 2019 diff hist +9‎ Tutorial on running Molecular Dynamics for GIST grid generation ‎ →‎Run convergence analysis
• 18:5218:52, 4 March 2019 diff hist +221‎ Tutorial on running Molecular Dynamics for GIST grid generation ‎ →‎Run GIST post processing

28 February 2019

• 21:2121:21, 28 February 2019 diff hist −75‎ Tutorial on running Molecular Dynamics for GIST grid generation ‎ →‎Run AMBER

25 February 2019

• 20:0120:01, 25 February 2019 diff hist +21‎ Tutorial on running Molecular Dynamics for GIST grid generation ‎ →‎Run AMBER
• 20:0020:00, 25 February 2019 diff hist +112‎ Tutorial on running Molecular Dynamics for GIST grid generation ‎ →‎Run AMBER

7 February 2019

• 01:1201:12, 7 February 2019 diff hist +237‎ Generating decoys (Reed's way) ‎No edit summary

31 October 2018

• 19:0819:08, 31 October 2018 diff hist +386‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up SMILES directory

14 September 2018

• 23:0723:07, 14 September 2018 diff hist +1‎ Generating decoys (Reed's way) ‎ →‎Step 5) Copying decoy .db2.gz files into your directories
• 23:0723:07, 14 September 2018 diff hist −45‎ Generating decoys (Reed's way) ‎ →‎Step 5) Copying decoy .db2.gz files into your directories
• 23:0623:06, 14 September 2018 diff hist −7‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up SMILES directories for Protomers
• 21:5621:56, 14 September 2018 diff hist +1‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up SMILES directories for Protomers
• 21:5521:55, 14 September 2018 diff hist +95‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up SMILES directories for Protomers
• 21:5221:52, 14 September 2018 diff hist +2,956‎ Generating decoys (Reed's way) ‎No edit summary

6 June 2018

• 18:0418:04, 6 June 2018 diff hist +56‎ DOCK 3.7 tart ‎No edit summary current

5 June 2018

• 18:3818:38, 5 June 2018 diff hist +12‎ DOCK 3.7 tart ‎ →‎Quick Tarting

25 April 2018

• 23:1323:13, 25 April 2018 diff hist +377‎ Generating decoys (Reed's way) ‎No edit summary
• 23:1023:10, 25 April 2018 diff hist −100‎ Generating decoys (Reed's way) ‎ →‎Copying decoy .db2.gz files into your directories
• 23:0523:05, 25 April 2018 diff hist +6‎ Generating decoys (Reed's way) ‎ →‎Copying decoy .db2.gz files into your directories
• 23:0523:05, 25 April 2018 diff hist +75‎ Generating decoys (Reed's way) ‎ →‎Copying decoy .db2.gz files into your directories
• 22:5322:53, 25 April 2018 diff hist +366‎ Generating decoys (Reed's way) ‎ →‎Setting up SMILES directory

19 April 2018

• 00:1000:10, 19 April 2018 diff hist +269‎ Generating decoys (Reed's way) ‎No edit summary

18 April 2018

• 22:4422:44, 18 April 2018 diff hist +123‎ Generating decoys (Reed's way) ‎No edit summary
• 20:5820:58, 18 April 2018 diff hist +136‎ Generating decoys (Reed's way) ‎ →‎Setting up SMILES directory

6 April 2018

• 21:1921:19, 6 April 2018 diff hist +377‎ Generating decoys (Reed's way) ‎No edit summary
• 18:0618:06, 6 April 2018 diff hist +1‎ Generating decoys (Reed's way) ‎ →‎Setting up SMILES directory
• 18:0518:05, 6 April 2018 diff hist +2‎ Generating decoys (Reed's way) ‎ →‎Setting up SMILES directory
• 18:0318:03, 6 April 2018 diff hist +1‎ Generating decoys (Reed's way) ‎ →‎Setting up SMILES directory
• 16:2616:26, 6 April 2018 diff hist −196‎ Generating decoys (Reed's way) ‎No edit summary
• 00:1100:11, 6 April 2018 diff hist −2‎ Generating decoys (Reed's way) ‎ →‎Retrieving decoys from ZINC15
• 00:1100:11, 6 April 2018 diff hist +15‎ Generating decoys (Reed's way) ‎ →‎Retrieving decoys from ZINC15
• 00:0400:04, 6 April 2018 diff hist +107‎ Generating decoys (Reed's way) ‎ →‎Assigning accepted decoys to each ligand protomer
• 00:0100:01, 6 April 2018 diff hist −113‎ Generating decoys (Reed's way) ‎ →‎Assigning accepted decoys to each ligand protomer

5 April 2018

• 22:0222:02, 5 April 2018 diff hist +157‎ Generating decoys (Reed's way) ‎ →‎Retrieving decoys from ZINC15

4 April 2018

• 23:3823:38, 4 April 2018 diff hist +466‎ Generating decoys (Reed's way) ‎No edit summary
• 21:3421:34, 4 April 2018 diff hist −2‎ Generating decoys (Reed's way) ‎ →‎Copying decoy .db2.gz files into your directories
• 21:3421:34, 4 April 2018 diff hist 0‎ Generating decoys (Reed's way) ‎ →‎Retrieving Decoys from ZINC15
• 21:3321:33, 4 April 2018 diff hist 0‎ Generating decoys (Reed's way) ‎ →‎Removing Decoys that are too similar to known ligands
• 21:0621:06, 4 April 2018 diff hist +1‎ Generating decoys (Reed's way) ‎ →‎Retrieving Decoys from ZINC15
• 21:0321:03, 4 April 2018 diff hist +213‎ Generating decoys (Reed's way) ‎ →‎Assigning accepted decoys to each ligand protomer
• 21:0221:02, 4 April 2018 diff hist +266‎ Generating decoys (Reed's way) ‎ →‎Retrieving Decoys from ZINC15

3 April 2018

• 21:1721:17, 3 April 2018 diff hist +3,430‎ N Generating decoys (Reed's way) ‎ Created page with "Written on April 3, 2018. All scripts for this tutorial can be found in: /mnt/nfs/home/rstein/zzz.scripts/DUDE_SCRIPTS/ == Input SMILES file == Starting with a SMILES f..."