Computer Modeling in Drug Design

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Computer Modeling in Drug Design

• Irena Roterman-Konieczna
• Department of Bioinformatics
• Collegium Medicum
• Jagiellonian University

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IMMUNOLOGICAL SIGNAL
70 A
1IGY
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Fab fragment
NATURAL
PATHOLOGICAL
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COMPUTER AIDED DRUG DESIGN

• PROTEIN STRUCTURE
• DYNAMICS
• POTENTIAL DRUG LIGAND
• STRUCTURE DYNAMICS
• GAUSSIAN PARTIAL CHARGES GEOMETRY
• SUPRAMOLECULAR FORM
• GEOMETRY
• STABILITY MOLECULAR DYNAMICS
  SIMULATION
• PROTEIN-LIGAND COMPLEX
• STRUCTURE STABILITY
• MOLECULAR DYNAMICS SIMULATION

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FORCE FIELD
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CONGO RED
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SUPRAMOLECULAR FORM
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IgG CONGO RED COMPLEX
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Fab FRAGMENTS
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IMMUNOLOGICAL SIGNAL
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COLLABORATION

• Department of Bioinformatics and Telemedicine
• Marcin Król
• Institute of Biochemistry
• Leszek Konieczny
• Pawel Spólnik
• Barbara Stopa
• Barbara Piekarska
• Janina Rybarska

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