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1c87 fad.png 958 KB
1c87 flex.png 890 KB
1eftVScomparison.PNG 723 KB
1efyBuildStructure.PNG 25 KB
1efy add hydrogens.png 37 KB
1efy box.png 141 KB
1efy deleted residues.png 283 KB
1efy ligand noH.png 48 KB
1efy rigid.png 739 KB
1efy spheres.png 141 KB
1efy surface.png 403 KB
1efy wspheres.png 281 KB
1efyfixedanchor.PNG 678 KB
1efyflex.PNG 690 KB
1efyfootprint.PNG 268 KB
1efyligandwH.PNG 199 KB
1hw9e.png 954 KB
1hw9ele.png 94 KB
1hw9h.png 200 KB
1hw9min.png 299 KB
1hw9rig.png 366 KB
1hw9sel.png 519 KB
1hw9sp.png 741 KB
1hw9surface.png 611 KB
1hw9van.png 115 KB
1lah.complex.png 418 KB
1lah.dms.png 450 KB
1lah.ensemble.of.flex.docked.poses.png 129 KB
1lah.ensemble.of.rigid.docked.poses.png 173 KB
1lah.selected spheres.png 101 KB
1lah.surface.withspheres.png 254 KB
1s19 footprint.png 99 KB
1s19 hbonds1.png 180 KB
1s19 hbonds2.png 181 KB
1s19 lig dock.png 81 KB
1s19 lig woH.png 51 KB
1s19 minimized.png 28 KB
1s19 rmsd.png 41 KB
1s19 selected pheres.png 171 KB
1s19 spheres.png 188 KB
1s19 surface.png 271 KB
1s19 unedited.jpg 237 KB
1s19 viewdock.png 31 KB
1s19 virtualscreen.png 241 KB
1xbb.ribbon.png 220 KB
2.png 13 KB
2008.ams535.class.picture.jpg 65 KB
2009.ams535.class.picture.jpg 185 KB
2010.ams535.class.picture.jpg 186 KB
2012 AMBER MMGBSA plot.jpg 639 KB
2012 AMBER RMSD plot.jpg 799 KB
2012 AMBER Tutorial 1DF8 ligand gas.jpg 13 KB
2012 AMBER Tutorial 1DF8 ligand water.jpg 66 KB
2012 AMBER Tutorial 1DF8 ligand water noH.jpg 24 KB
2012 AMBER hbond plot.jpg 579 KB
2012 DOCK Tutorial 1DF8 dms.png 50 KB
2012 DOCK Tutorial 1DF8 spheres.png 221 KB
2012 DOCK Tutorial 1DF8 surface.png 172 KB
2012 DOCK Tutorial 1DF8 surface spheres 10 angstroms.png 165 KB
2012 DOCK Tutorial 1DF8 surface spheres 6 angstroms.png 154 KB
2012 Dock Tutorial Footprints 1.png 44 KB
2012 Dock Tutorial Footprints 2.png 43 KB
2013 AMS535 graphic.png 115 KB
2014 1HVR receptor surface.png 159 KB
2016 1BJU receptor surface.png 524 KB
2017 3pgl receptor surface.png 1.14 MB
20190304 FA docking figure 2.jpg 711 KB
20190304 crystal and energy minimised ligand figure for wiki.jpg 693 KB
20190304 rigid docking figure.jpg 710 KB
20190304 true FA docking figure 2.jpg 705 KB
2BXF faddocking.jpg 340 KB
2BXF flexibledocking.jpg 336 KB
2BXF receptor and selected spheres.jpg 373 KB
2BXF rigiddocking.jpg 337 KB
2BXF sphere.jpg 321 KB
2Dligand.png 42 KB
2GQG original.png 335 KB
2NNQ lig wH charged.PNG 121 KB
2P16 VS original lig structure.png 278 KB
2P16 minimized lig & fad new.png 42 KB
2P16 minimized lig & fixed new.png 41 KB
2P16 minimized lig & rigid new(1).png 105 KB
2P16 vsresult original withRec.png 1.81 MB
2nd best rigiddock.png 106 KB
2nnq Flex.png 295 KB
2nnq Rigid.png 368 KB
2nnq all.png 391 KB
2nnq ixed.png 327 KB
2nnq min lig.png 323 KB
2nnq selected.png 321 KB
2nnqfootprint.png 152 KB
2p16.jpg 252 KB
2p16.png 837 KB
2p16 cleaned.jpg 212 KB
2p16 cleaned.png 652 KB
2p16 dockprep ligand.png 279 KB
2p16 dockprep protein.png 1.37 MB
2p16 fixed.png 1.81 MB
2p16 fixed 2.png 255 KB
2p16 flex.png 1.39 MB
2p16 flex 2.png 181 KB
2p16 footprint.jpg 168 KB
2p16 frag linker.png 78 KB
2p16 frag scaffold.png 189 KB
2p16 frag sidechain.png 86 KB
2p16 gridbox.png 452 KB
2p16 noh protein.jpg 206 KB
2p16 noh protein.png 630 KB
2p16 rigid.png 1.51 MB
2p16 rigid 2.png 1.29 MB
2p16 rigid 2 2.png 237 KB
2p16 rigid 3.png 1.29 MB
2p16 selected spheres.png 787 KB
2p16 spheres.png 1.42 MB
2p16 wetcomplex waters.jpg 1.32 MB
2p16ligandminscored.png 1,023 KB
2p16nohligand.png 263 KB
2p16resocre.png 1.08 MB
2zd1 rec ligand.png 480 KB
3.png 39 KB
350KHbond.bmp 719 KB
350KRMSD.bmp 719 KB
3VJK FAD.png 1.67 MB
3VJK FLEXIBLE.png 1.71 MB
3WZEenergymin.png 188 KB
3WZEgridbump.png 493 KB
3WZEgridenergy.png 797 KB
3WZEselectedsph.png 585 KB
3WZEsphere.png 554 KB
3WZEsurface.png 775 KB
3jqz good bad protonation.png 290 KB
3jqz protonated correctly.png 365 KB
3jqz protonated incorrectly.png 391 KB
3pgl all spheres.png 743 KB
3pgl selected spheres.png 744 KB
3vjk mpi minimized.png 1.66 MB
3vjk pdb.png 1.87 MB
3vjk protein.png 894 KB
3vjk solvated wet8.jpg 233 KB
3vjk wet 10.jpg 851 KB
3vjkfootprint.png 44 KB
3wze.png 65 KB
4.png 46 KB
4F4P.png 185 KB
4S0V MIN.png 1 MB
4ZUD highestFPscore denovo molecule.png 32 KB
4ZUD highestFPscore denovo molecule new.png 46 KB
4ZUD lowestFPscore denovo molecule.png 52 KB
4ZUD lowestFPscore denovo molecule new(1).png 39 KB
4ZUD minimized lig(1).png 67 KB
4ZUD minimized lig & fad new.png 112 KB
4ZUD minimized lig & flex new.png 120 KB
4ZUD minimized lig & rigid new(1).png 102 KB
4ZUD minimized lig outline & linkers.png 64 KB
4ZUD minimized lig outline & scaffold(1).png 58 KB
4ZUD minimized lig outline & sidechains.png 62 KB
4f4p.png 627 KB
4f4p fragments.png 428 KB
4f4p lig h ams 536.png 434 KB
4f4p lig noh.png 136 KB
4f4p rec noh.png 596 KB
4f4p rec noh selected sphere box.png 872 KB
4f4p rec noh surf.png 612 KB
4f4pfocus.png 646 KB
4f4pre.png 576 KB
4f4precnohsph.png 617 KB
4qmz multigrid min.png 87 KB
4qmz spheres.png 549 KB
4qmz w prim res.png 183 KB
4qmz w prim res2.png 178 KB
4qmz w prim res3.png 180 KB
4qmz w prim res4.png 170 KB
4s0v amber tleap setup.png 1.2 MB
4s0v directoryStructure.png 24 KB
4s0v footprint.png 89 KB
4s0v surface.png 498 KB
4tkg.rec allsph.png 107 KB
4tkg.rec allsph selectsphere.png 98 KB
4tkg.rec selectedsph.png 98 KB
4zud minimized ligand and FAD pose.png 234 KB
4zud minimized ligand and flex pose.png 261 KB
4zud minimized ligand and rigid pose(1).png 216 KB
4zud pdb.png 501 KB
4zud pdb mutated I53A (1).png 209 KB
4zud pdb mutated back to A53I new.png 1.15 MB
4zud protein dockprep panel1.png 179 KB
4zud protein dockprep panel2.png 99 KB
4zud protein dockprep panel3.png 76 KB
4zud rotamers ILE53 chimera rotamers window.png 271 KB
6ME2.dn2ndscoreligand.png 183 KB
6ME2.dnallligands.png 215 KB
6ME2.topscoreligand.png 182 KB
6UZW Spheres.jpeg 4 KB
6UZW Spheres.png 28 KB
6UZW receptor with the original ligand and the minimized ligand.png 547 KB
715 frags.png 153 KB
AMBER RMSD plot.jpg 179 KB
Addhs.png 22 KB
Afewbubbles.png 789 KB
All Spheres 1BJU.png 611 KB
All sphere surface 2014.png 271 KB
All spheres.dock tutorial.2011.png 443 KB
All spheres surface 2014.png 237 KB
Allthebubbles.png 861 KB
Amber10i-1- - Manual.pdf 1,016 KB
AnnealingRMSD.bmp 1.1 MB
Atomnumber.png 63 KB
AutoDock4 CSV results.png 97 KB
AutoDock Vina 1.png 30 KB
AutoDock Vina 2.png 110 KB
AutoDock Vina Results CSV.PNG 41 KB
Badjev.png 139 KB
Best rigiddock.png 104 KB
Bindingsitespheres.png 293 KB
Box-sphere.png 178 KB
Box.png 138 KB
Box1.png 195 KB
Boxexample.png 298 KB
Brian.email.png 653 bytes
Brian email.png 7 KB
Buildstructure.png 23 KB
Bzc wH.png 67 KB
Error creating thumbnail: File with dimensions greater than 12.5 MP

CARBONIC ANHYDRASExtalmin.1000iter-tether10ENERGYbw.png 324 KB
Celgosivir.png 3 KB
ChainA.png 326 KB
Chain A.png 326 KB
Chargebox.png 25 KB
Chargeboxes.png 35 KB
Chargeerror.png 11 KB
Charges to Ligand.PNG 14 KB
Chemical Sampling Method image1.png 244 KB
Chimera001.png 90 KB
Complexpdb.png 52 KB
Compoud193 footprint.txt.png 184 KB
Compoud221 footprint.txt.png 186 KB
Compound summary pubchem.png 91 KB
Correctly named footprint for wiki figure.jpg 867 KB
Cys73.png 128 KB
DNA.jpg 5 KB
DNA.png 5 KB
DOCK 2nd run result.png 301 KB
DOCK 3rd run result.png 301 KB
DOCK 4th run result.png 299 KB
DOCK 5th run result.png 305 KB
DOCK graphic egfr1.png 200 KB
DOCK graphic egfr2.png 60 KB
DOCK tutorial 2012 VirtualScreeningSample.png 212 KB
Data.MMGBSA vs time 26 KB
DeletedRing.png 34 KB
Deleting cysteine.png 15 KB
Dell5110cn.XP.A05.Driver.zip 1.86 MB
DenovoComparison.png 167 KB
DenovoComparisons.png 167 KB
Denovo oxygen anchor 1721.jpg 694 KB
Denovo rescore.png 208 KB
Denovo rescored.jpg 330 KB
Denovooptions.png 202 KB
Descriptor viewdock descriptor score.png 1.2 MB
Descriptorscore.jpg 13 KB
Descriptorscorebox.png 109 KB
Dimer 3000.png 994 KB
DirectoryStructure.png 24 KB
DirectoryStructureAMBER.png 8 KB
DirectoryStructureAMBER1a.png 8 KB
DirectoryStructureAMBER2.png 7 KB
Distances.png 29 KB
Dms overlay.png 767 KB
Dock.tutorial001.png 63 KB
Dock Scoring research image1.png 51 KB
Dock bestligand and original.png 306 KB
Dock first.png 87 KB
Dock original ligand.png 205 KB
Dock result.png 221 KB
Dock worstligand and original.png 298 KB
Docking Testset research image1.png 114 KB
Docking flowchart.jpg 47 KB
DougVSacetone.png 337 KB
DougVScysdtt.png 336 KB
DougVScysnoDTT.png 326 KB
DougVShyd.png 811 KB
DougVSlig1.png 554 KB
DougVSlig2.png 618 KB
DougVSlig3.png 41 KB
DougVSlig4.png 52 KB
DougVSlig5.PNG 8 KB
DougVSlig6.PNG 16 KB
DougVSnowater.png 398 KB
DougVSwater.png 411 KB
Doug generic4.png 59 KB
Dougdenovo1.png 237 KB
Dougdenovo23.png 58 KB
Dougdenovo3.png 76 KB
Dougdenovo4.png 39 KB
Dougdenovo5.png 82 KB
Dougdenovo6.png 38 KB
Dougrefine1.png 99 KB
Downloads.png 13 KB
Dummyatom.png 126 KB
Dvdw run.hist.gif 4 KB
E asis 6 KB
Energy score.png 38 KB
Energy scoring general.png 35 KB
ErbB Kinases research image1.png 44 KB
Error1&error2 fixed.png 63 KB
Error2.png 61 KB
Ex xmgrace line histogram.png 17 KB
Ex xmgrace standard histogram.png 17 KB
Example.png 9 KB
FOR Tutorial 2.png 117 KB
FOR Tutorial 3.png 137 KB
FPS Dock Scoring research image1.png 58 KB
Fad all.png 456 KB
Fad out.png 325 KB
Fad with liand img.png 885 KB
Figure . grid of 6uzw.jpg 160 KB
Figure fps minimized.png 144 KB
FinalLigand.png 683 KB
Finalligand.png 143 KB
Fixed.png 28 KB
Fixed results.jpg 444 KB
Fixedanchorresults.png 622 KB
Fixedoverlay.png 211 KB
Fixedscore.png 11 KB
Flex.png 1,003 KB
Flex out.png 276 KB
Flex results.jpg 447 KB
Flexdrv01.png 50 KB
Flexgridscore.png 8 KB
Flexibledockingresults.png 633 KB
Flexoverlay.png 301 KB
Flow chart.JPG 63 KB
Fms equation.jpg 13 KB
Focused denovo.png 1.79 MB
Focused doug.png 34 KB
Footprint.PNG 46 KB
Footprint.jpeg 457 KB
Footprint ex.png 226 KB
Footprint output.jpeg 816 KB
Footprintpdf.jpeg 485 KB
Fouroverlays.png 343 KB
Error creating thumbnail: File with dimensions greater than 12.5 MP

Fps.min.output footprint scored rigid.png 1.19 MB
Error creating thumbnail: File with dimensions greater than 12.5 MP

Fps.min.output footprint scored rigid2.png 1.87 MB
Error creating thumbnail: convert: Insufficient memory (case 4) `/var/www/html/images/5/5f/Fps.min.output_footprint_scored_rigid3-compressor-min.jpg' @ error/jpeg.c/JPEGErrorHandler/322. convert: no images defined `/tmp/transform_e681f77b1a40.jpg' @ error/convert.c/ConvertImageCommand/3258. Error code: 1

Fps.min.output footprint scored rigid3-compressor-min.jpg 1.5 MB
Fps lig minlig.png 132 KB
Frag three.png 119 KB
Fragment1 doug.png 24 KB
GP41 research image1.png 76 KB
Generated1c87spheres.png 140 KB
Generated speres and receptor.png 314 KB
Gleevec.correct.png 66 KB
Gleevec.png 26 KB
Goodjev.png 141 KB
Graph1.jpg 238 KB
Grid-image.jpg 160 KB
Grid Score.png 84 KB
Gridbox 3jqz bj1.png 1.03 MB
Gridexample.png 364 KB
Group 001.png 370 KB
Haklamabi.png 58 KB
Highest.png 129 KB
Highestfootprint.png 129 KB
Honprotein.png 450 KB
How to wire Ethernet Cables.png 252 KB
Hremove.png 20 KB
Hydrogenint.png 63 KB
Hydrogensafter.png 76 KB
Image.png 310 KB
Image denovo refinement bestscoring.png 558 KB
Image dummy hydrogen atom.png 552 KB
Image min.png 1.07 MB
Image n16 charged with dummy atoms.png 117 KB
Image n16 connected to cys.png 97 KB
Image n16 spheres.png 32 KB
Image starting structure.png 329 KB
Image tsg101 rec charged protonated.png 240 KB
Inputmissing.png 39 KB
Jibril.email.png 1 KB
Joe allen email.png 7 KB
Landing.png 134 KB
Liboctave.pdf 323 KB
Lig CBnoH.png 143 KB
Lig bond.png 78 KB
Lig h.png 72 KB
Lig min score.png 372 KB
Lig noH.jpeg 93 KB
Lig noH.jpg 93 KB
Lig rec2A.png 595 KB
Lig rec box.png 355 KB
Lig withH.jpg 118 KB
Ligabsspheres.png 178 KB
Ligand.spheres.with.surface.png 406 KB
LigandInSite.png 356 KB
Ligand RAW.png 331 KB
Ligand structure cartmin vs1.png 1.57 MB
Ligand with H.png 482 KB
Ligandcharge.png 46 KB
Ligandcomparisons.png 228 KB
Ligandlayout.png 28 KB
Ligandminimized.png 141 KB
Ligandonly.png 67 KB
Ligspheres2.png 156 KB
Lingling.email.png 678 bytes
Linux-101-Hacks.pdf 839 KB
Loopchoice.png 19 KB
Loops.png 82 KB
Loops23.png 59 KB
LowestFootprint.png 142 KB
LowestGrids.png 137 KB
Lowest rmsd 19.png 271 KB
MD inputs.png 21 KB
MMGBSA.png 21 KB
MMGBSA ΔΔG.txt 25 KB
Matlab panel in panel.png 17 KB
Mdx multiplot.png 5 KB
Methyl.png 28 KB
Min.png 989 KB
Min ligand.png 118 KB
Minimized.png 75 KB
Minimized ligand.png 316 KB
Missingloop.png 46 KB
Mm-equation.png 5 KB
Modifiedmol2.png 32 KB
Mol foot 6me2.png 1.54 MB
Molecule title page.JPG 4.55 MB
Monomer20003vjk.png 490 KB
Monomerclean.png 1,007 KB
Mthd.PNG 13 KB
NITD008 structure.png 6 KB
Nadocktest.jpg 102 KB
Nadocktestclose.jpg 104 KB
Neuraminidas.tetramer.ribbons.png 182 KB
New outgoing ssh tunnel.png 8 KB
NoH surface 1BJUAM536.png 742 KB
Octave-FAQ.pdf 168 KB
Originalmol2.png 39 KB
Ornithine.withH.png 91 KB
Pbc overlap.jpg 55 KB
Pdfcreator001.png 20 KB
Pdfcreator002.png 15 KB
Pdfcreator003.png 37 KB
Picture1.jpg 18 KB
Pose Reproduction Intro.JPG 95 KB
Problematic Ligands.png 569 KB
Protein-ligand complex in the gas visualization.png 58 KB
Protein gas.png 202 KB
Protein wat.png 253 KB
Proteinonly.png 179 KB
Pubchem paramters for sim search.png 87 KB
Pubchem search output.png 181 KB
Quick connect to localhost tunnel.png 7 KB
R-FAQ.pdf 521 KB
R-Manual.pdf 7.98 MB
RMSD1.png 43 KB
RMSD Plot 29 KB
RMSD plot 121 KB
Rashi.email.png 631 bytes
Rec.png 23 KB
Rec1HW9.png 317 KB
Rec box sphere.png 203 KB
Rec ion.png 58 KB
Rec min lig complex.png 1.52 MB
Receptor+ligand+showbox.png 312 KB
Receptor surface.png 214 KB
Refcard-letter.pdf 87 KB
Refman.pdf 7.98 MB
Rescore.png 203 KB
Ridiggridscore.png 9 KB
Rigid.png 1,002 KB
Rigid all.png 283 KB
Rigid docking result.png 479 KB
Rigid entropy.png 1.9 MB
Rigid flexoverlaid.jpg 37 KB
Rigid out.png 650 KB
Rigid out1.png 332 KB
Rigid results.jpg 446 KB
Rigid with ligand img.png 426 KB
Rigiddocking with receptor.png 248 KB
Rigiddockingresults.png 665 KB
Rigidoutputs.png 199 KB
Rigidoverlay.png 185 KB
Rigidvsfixed.png 266 KB
Rizzo lab 2019.png 674 KB
Rob.email.jpg 3 KB
Rob.email.png 555 bytes
Rpmchugh Flex-dock-result transparent.png 337 KB
Samplealignment.bmp 476 KB
Samplejalview.bmp 889 KB
Sampling01.png 77 KB
Screen Shot 2015-05-21 at 13.54.08.png 391 KB
Screen Shot 2018-03-26 at 3.22.09 PM.png 194 KB
Screen Shot 2018-04-04 at 4.21.40 PM.png 180 KB
Screen Shot 2018-05-07 at 12.00.26 PM.png 113 KB
Screen Shot 2018-05-07 at 12.17.39 PM.png 133 KB
Screen Shot 2018-05-22 at 10.15.22 AM.png 104 KB
Screen Shot 2019-04-02 at 18.17.18.jpg 341 KB
Screenshot 2023-03-29 at 3.25.46 PM.png 32 KB
Script.png 90 KB
Searchbar.png 26 KB
Select similar componds from title page.JPG 4.98 MB
Select similarity Search.JPG 4.66 MB

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