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Intelligent design of Biomimetics (Synzymes): (Salen)Mn(III) Compound as a Nonpeptidyl mimic of Catalase R R N N Mn X O X O Cl Y 2H2O2 Y Catalase An incomplete list of possible treatment applications: Alzheimer’s disease Stroke Heart disease Aging Cancer (reduction of the side effects, allowing higher drug doses to be administered) 2H2O + O2 Substituents change enzymatic activity: the biomimetic can be tuned structurally and electronically GTP GAP RAS QM part: 45 atoms MM part: 1608 atoms collected in 483 EFs ~ 40 Å Potential energy surface for the GTP hydrolysis for the RAS/GAP complex model (calculated at the B3LYP/4-31G*/3-21G level) Reaction path 34 32 30 28 26 24 22 20 18 16 14 12 10 8 6 4 2 0 2.0 2.5 3.0 3.5 1.8 2.0 2.2 2.4 2.6 2.8 3.0 3.2 3.4 3.6 3.8 Characterization of Ping-Pong Mechanism for Dismutation of H2O2 Molecule by (Salen)Mn(III) Mechanism-Based Structural Tuning of Catalase Activity of Salen-Manganese Complexes for R=OMe substituted compound Abashkin, Burt Inorg. Chem., 2005; Abashkin, Burt Phys. Chem. B, 2004 Estimated computer resources needed for the exhaustive tuning : 50-60 (substituted biomimetics) x 200-400 (hours of large CPU) = YEARS Dramatic increase in computation power is needed to solve the problem Computational assistance in developing novel biological nanodevices: “Simple” Nanoprobe for detecting biowarfare reagents and genetic diseases. DNA/RNA Target Recognizer Recognizer Fluorescein Green Light Target Practical development of Nanoprobe needs optimization of various elements: Target Recognizer Recognizer Fluorophores Linker Polyethylenglycol (PEG) tether Rod Computational support includes QM ( hundreds of atoms) and MM (thousands of atoms) calculations and/or complex QM/MM simulations Feasible only on a supercomputer Epidermal Growth Factor Receptor Pathway Dendrimers Dendrimers Large number of micro-environments with different properties Gold Nanoparticles Gold Nanoparticles Buckyball (left) 500 atoms 3000 electrons Gold Particle 3000 to 30000 atoms 500,000 electrons Problem grows as Ne2