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Chem3D v19.0 ユーザーズ ガイド - 近畿大学

Viii 1: Chem3D 1 1 3 Chem3D 3 2: Chem3D 5 5 10 10 10 Dropbox 11 3: 13 13 13 14 ChemDraw 16 2 17 17 19 20 23 24 26 29 30 34 4: Copyright1998-2019 PerkinElmerInformatics, 36 38 39 39 40 41 42 45 46 47 48 48 48 50 ModelExplorer53 60 63 64 74 74 75 5: 76 76 77 80 80 83 Copyright1998-2019 PerkinElmerInformatics, 89 ISIS/Draw 90 90 6: 91abinitio 91 91 91 91 94MM2 MMFF9494 Gaussian107 CONFLEX113 MOPAC114 GAMESS138 7: 144 145 146 Substructures 149 References 150 BondStretchingParameters 150 AngleBendingParameters 151 ConjugatedPisystemBonds 152 PiAtoms 153 Electronegativityadju

ドッキング.AutoDock によって 1 個以上の低分子を巨大な分子の受容部位に入れるために調整する方法を指定で きます。分子、受容部結合部位、および計算パラメータを選択します。AutoDock では、条件に適合する個々の低 分子の配座と位置を計算、表示します。

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Transcription of Chem3D v19.0 ユーザーズ ガイド - 近畿大学

1 Viii 1: Chem3D 1 1 3 Chem3D 3 2: Chem3D 5 5 10 10 10 Dropbox 11 3: 13 13 13 14 ChemDraw 16 2 17 17 19 20 23 24 26 29 30 34 4: Copyright1998-2019 PerkinElmerInformatics, 36 38 39 39 40 41 42 45 46 47 48 48 48 50 ModelExplorer53 60 63 64 74 74 75 5: 76 76 77 80 80 83 Copyright1998-2019 PerkinElmerInformatics, 89 ISIS/Draw 90 90 6: 91abinitio 91 91 91 91 94MM2 MMFF9494 Gaussian107 CONFLEX113 MOPAC114 GAMESS138 7: 144 145 146 Substructures 149 References 150 BondStretchingParameters 150 AngleBendingParameters 151 ConjugatedPisystemBonds 152 PiAtoms 153 Electronegativityadjustments154MM2 Constants154MM2 AtomTypeParameters 156 TorsionalParameters 157 Out-of-PlaneBendingOOP Copyright1998-2019 PerkinElmerInformatics, 160 8.

2 161 autodock 161 AutoDockTools 161 autodock 162 AutoDockInterface 163 1: 163 2: 164 3:( ) 165 4: (GPF )166 5: (DPF )168 6: 169 7: 169 170 9: 171 171 171 172 172 174 177 178 186 10:ChemScript188 ChemScript 188 ChemScript 189 189 Copyright1998-2019 PerkinElmerInformatics, 191 192 195 11: 198 Chem3D 198 ChemFinder 226 ChemDraw 226 ChemDraw/Excel 227 12: 228 228 229 13:2 3 231 231 232 14: 233 233 233 233 265 15: 275 MEP275MM2 275 MOPAC278 16: 292 SciStore292 PerkinElmerInformatics292 292 Copyright1998-2019 PerkinElmerInformatics, SDK292 292 17: 294 294 306 324 Chem3D Copyright 1998-2019 PerkinElmer Informatics, Inc.

3 All rights TC Chem3D GAMESSIR . IR "GAMESSIR " 141 GAMESS2018 MOPAC2016 .GAMESS2018 MOPAC2016 PM7 MOPAC Gaussian16W . Chem3D Gaussian16W Gaussian PerkinElmer 64 GAMESS2018 .GAMESS2018 V3000 MolFile . 3 2.

4 2 X Y Z " " 73 . autodock 1 autodock " " 161 CONFLEXC orporation CONFLEX "CONFLEX" 113 MolecularNetworks . Chem3D MolecularNetworks pKa LogS LogP " Chem3D " 198 "MolecularNetworks " 2 Copyright1998-2019 PerkinElmerInformatics, ChemOffice Chem3D 3 Chem3D Web Chem3D PerkinElmer Informatics GAMESS GAMESS ab initio GAMESS UV/VIS IR NMR Gaussian Chem3D Gaussian 16 Gaussian Gaussian ab initio Gaussian ( )

5 Gaussian Hartree Fock ab initio ab initio Gaussian CNDO/2 INDO MINDO3 MDO : :Gaussian 16 32 64 Windows "Gaussian" 107 MOPAC MOPAC MOPAC Chem3D MOPAC 2016 MOPAC Chem3D MOPAC2016 MOPAC MOPAC 2016 MOZYME PM5 Chem3D 1: Chem3D 1 / 329 MOPAC2016 MOPAC "MOPAC" 114.

6 MOPAC MOPAC 8 MOPAC PerkinElmerInformatics ( ) autodock autodock 3D Chem3D autodock autodock CONFLEX CONFLEX CONFLEXC orporation CONFLEX CONFLEX MolecularNetworks / pKa LogS LogP MolecularNetworks MOSES MOSES MolecularNetworksGmbH( ) ,Erlangen,Germany( ) 1.

7 Chem3D 2/329 ChemOffice Web FAQ( ) Chem3D Online BrowsePerkinElmerTechnicalSupport Web 1. 2. 3. : autodock Chem3D Chem3D 12 3 l :l 1:2 l 2: l 3: l :l 4: l 5: l 6: l 7: l 8: l 9: l 10: l :l 11: l 12: 1.

8 Chem3D 3/329 Chem3D 1: Chem3D 4/329 Chem3D Chem3D Chem3D Chem3D (GUI) GUI :A) B) C) D)ChemDraw E)StructureBrowser F)ModelExplorer G) H)Output .. ChemDraw . 2 StructureBrowser. 2: Chem3D 5/329 ModelExplorer. ModelExplorer.

9 Output . : ChemDraw ChemDraw 2 3 3 2 ChemDraw View ChemDrawPanel Chem3D ChemDraw Docking Floating ChemDraw 2 3 ChemDraw LiveLink Insertion 2 LiveLink ChemDraw ChemDraw ChemDraw 2.

10 Chem3D 6/329 Insertion Insertion AddorReplacecontentsinChemDrawpanel. Chemicalnames/SMILES. SMILES Name=Struct Groupname. GroupID. ID Draw->3D(ADD). ID ChemDraw-Insertion ID Draw->3D(ADD) 1. ID >3D(ADD) ID Yes ID ChemDraw ChemDraw LiveLink 200 Preferences Chem3 DPreferences (100-10000) OK.

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