Molecular Modeling & Simulation - Nano Mahidol - Mahidol University

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Bt Cry4B Pore FormationMolecular ModelingCollaboration with Dr. Chanan AngsuthanasombatCrystal Protein Inclusion IngestionSolubilizationProteolytic ActivationBinding with a SpecificReceptor+Gut Cell MembraneMembraneInsertionPore FormationBt Cry4B StructureMolecular ModelingPicture: Issara SramalaDomain I- Seven-helix bundle- Central helix : α5-Pore-forming domainα5Domain II- Three β sheets- β-prism motif- Insect specificityDomain III- β sandwich motif1) Pore-formation2) Insect specificity3) Protein stabilizingCrystal structure of Cry3A (Li J., 1991)
Homology Model of Bt Cry4BMolecular ModelingCollaboration with Dr. Chanan AngsuthanasombatHomology Model of Cry4B Toxinswas constructed by using Cry3Aa s a t e m p l a t eSeq. IdentityCry1AaCry3A~32%Cry4BCry3A~23%Cry3ACry4BHomology based model of Cry4B (Uawithya et al., 1999)Cry4B ModelHomology modellingCollaboration with Dr. Chanan AngsuthanasombatLi J1991Bacillus thuringiensis (Bt) toxinCry3A – Cry4B23% IdentityUawithya P1997RMSD5.71 ÅBoonserm P2003Cry3AXRayTemplateCry4BModelCry4BXRay
Page 4: Atomistic Model• Quantum Mechanic
Page 8 and 9: Molecular MechanicsNanoscience Mahi
Page 10 and 11: Molecular MechanicsMolecular Modeli
Page 12 and 13: Molecular MechanicsNanoscience Mahi
Page 14 and 15: Molecular MechanicsMolecular Modeli
Page 17: Wire FrameMolecular ModelingBPTIPro
Page 20 and 21: Line RibbonMolecular ModelingBPTIPr
Page 22 and 23: Model & MethodMolecular ModelingMOD
Page 24 and 25: HomologyBasic Steps in Homology Mod
Page 26 and 27: 2. AlignmentHomology modellingIssar
Page 28 and 29: Generate Core CoordinatesHomology m
Page 32 and 33: 4. Energy MinimizationBad modelsHom
Page 34: ValidationHomology modellingStructu
Page 37 and 38: Molecular DynamicsMolecular Modelin
Page 39: Simulation in WaterMolecular Modeli
Page 44 and 45: Bt Cry4B in WaterMolecular Modeling

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