User contributions for TBalius
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6 April 2018
- 20:0920:09, 6 April 2018 diff hist +431 Minimize protein-ligand complex with AMBER →Step 2. Prepare ligand charges and force field.
- 00:4700:47, 6 April 2018 diff hist +1 Minimize protein-ligand complex with AMBER →Step 4. Run minimization using the amber program PMEMD.cuda on a GPU machine
- 00:4700:47, 6 April 2018 diff hist +1 Minimize protein-ligand complex with AMBER →Step 4. Run minimization using the amber program PMEMD.cuda on a GPU machine
- 00:4700:47, 6 April 2018 diff hist +27 Minimize protein-ligand complex with AMBER →Step 4. Run minimization using the amber program PMEMD.cuda on a GPU machine
- 00:4000:40, 6 April 2018 diff hist +325 Minimize protein-ligand complex with AMBER →Step 4. Run minimization using the amber program PMEMD.cuda on a GPU machine
2 April 2018
- 17:1917:19, 2 April 2018 diff hist +65 Minimize protein-ligand complex with AMBER No edit summary
- 17:1817:18, 2 April 2018 diff hist −6 Minimize protein-ligand complex with AMBER No edit summary
- 17:1717:17, 2 April 2018 diff hist +81 Minimize protein-ligand complex with AMBER →Step 1. Break up the complex into ligand (small molecule) and receptor.
- 17:0817:08, 2 April 2018 diff hist +5,906 N Minimize protein-ligand complex with AMBER Created page with " Written on 2018/04/02 This tutorial is for Shoichet Lab group members but we hope that it might be useful to the community. Outlined below are five steps to minimize a com..."
- 16:3016:30, 2 April 2018 diff hist +49 DOCK 3.7 →Prepare Receptor
14 February 2018
- 19:2419:24, 14 February 2018 diff hist +193 Enm explorer No edit summary current
2 February 2018
- 16:1616:16, 2 February 2018 diff hist +433 Enm explorer No edit summary
31 January 2018
- 20:1720:17, 31 January 2018 diff hist +50 How to process results from a large-scale docking →Cluster results
- 19:5619:56, 31 January 2018 diff hist +98 Enm explorer No edit summary
- 01:2501:25, 31 January 2018 diff hist +103 How to process results from a large-scale docking →Combine results
- 01:2401:24, 31 January 2018 diff hist +116 How to process results from a large-scale docking →Cluster results
29 November 2017
- 18:5018:50, 29 November 2017 diff hist +351 Rescoring with DOCK 3.7 →how to generate need files
- 18:3618:36, 29 November 2017 diff hist +201 Rescoring with DOCK 3.7 →how to generate need files
- 18:2718:27, 29 November 2017 diff hist +4,212 Rescoring with DOCK 3.7 →how to generate need files
17 November 2017
- 22:5322:53, 17 November 2017 diff hist −1 Ligand preparation - 20170424 →3 ways to build ligands: current
- 19:3919:39, 17 November 2017 diff hist +4 Tutorial on running DOCK3.7 with blury-GIST No edit summary current
- 19:3819:38, 17 November 2017 diff hist +521 Tutorial on running DOCK3.7 with blury-GIST No edit summary
16 November 2017
- 16:4316:43, 16 November 2017 diff hist +2 Tutorial on running DOCK3.7 with blury-GIST No edit summary
- 01:3101:31, 16 November 2017 diff hist +138 Tutorial on running DOCK3.7 with GIST →Prepare system for docking current
- 01:3001:30, 16 November 2017 diff hist +133 Tutorial on running DOCK3.7 with GIST →Get ligand databases
15 November 2017
- 20:0920:09, 15 November 2017 diff hist +247 N Tutorial on running DOCK3.7 with blury-GIST Created page with " Use the following python script to blur GIST grids: GIST_DX_tools/src/dx-gist_precalculate_sphere_gausian.py infile sphradius divider pad_radius outfileprefix Note the ..."
- 19:5619:56, 15 November 2017 diff hist +50 DOCK 3.7 with GIST tutorials No edit summary current
- 00:1900:19, 15 November 2017 diff hist +42 DOCK3.7 INDOCK Minimization Parameter →Information on number_save and number_write parameters current
- 00:1800:18, 15 November 2017 diff hist +57 DOCK3.7 INDOCK Minimization Parameter →Information on number_save and number_write parameters
- 00:0600:06, 15 November 2017 diff hist 0 File:Miminizer.2017.11.14.png TBalius uploaded a new version of "File:Miminizer.2017.11.14.png" current
14 November 2017
- 23:4923:49, 14 November 2017 diff hist 0 N File:Miminizer.2017.11.14.png No edit summary
- 23:4823:48, 14 November 2017 diff hist +138 DOCK3.7 INDOCK Minimization Parameter →Information on number_save and number_write parameters
- 19:2819:28, 14 November 2017 diff hist +977 DOCK3.7 INDOCK Minimization Parameter No edit summary
10 November 2017
- 23:4923:49, 10 November 2017 diff hist +32 INDOCK 3.7 No edit summary current
- 22:5722:57, 10 November 2017 diff hist +116 DOCK 3.7 →Running Docking
9 November 2017
- 00:1800:18, 9 November 2017 diff hist +1 Tutorial on running Molecular Dynamics for GIST grid generation with scripts No edit summary current
8 November 2017
- 20:0320:03, 8 November 2017 diff hist +98 How to process results from a large-scale docking →Check for completion and resubmit failed jobs
- 20:0020:00, 8 November 2017 diff hist +126 How to process results from a large-scale docking →Check for completion and resubmit failed jobs
18 October 2017
- 22:2822:28, 18 October 2017 diff hist +186 How to process results from a large-scale docking No edit summary
- 22:2522:25, 18 October 2017 diff hist +4 How to process results from a large-scale docking No edit summary
- 22:2422:24, 18 October 2017 diff hist +92 How to process results from a large-scale docking No edit summary
- 21:3021:30, 18 October 2017 diff hist +81 How to process results from a large-scale docking →Check for completion and resubmit failed jobs
- 21:2821:28, 18 October 2017 diff hist +93 How to process results from a large-scale docking →Check for completion and resubmit failed jobs
5 October 2017
- 18:0918:09, 5 October 2017 diff hist 0 Ligand preparation - 20170424 →3 ways to build ligands:
- 18:0918:09, 5 October 2017 diff hist +69 Ligand preparation - 20170424 →3 ways to build ligands:
3 October 2017
- 15:3115:31, 3 October 2017 diff hist −1 DOCK 3.7 tutorial based on Webinar 2017/06/28 →Scenario 2: current
- 15:2915:29, 3 October 2017 diff hist −2 DOCK 3.7 tutorial based on Webinar 2017/06/28 →Scenario 2:
- 15:2915:29, 3 October 2017 diff hist +5 DOCK 3.7 tutorial based on Webinar 2017/06/28 →Scenario 2:
- 15:2815:28, 3 October 2017 diff hist +36 DOCK 3.7 tutorial based on Webinar 2017/06/28 →Scenario 2:
- 15:2515:25, 3 October 2017 diff hist +127 DOCK 3.7 tutorial based on Webinar 2017/06/28 →Scenario 2: