The document presents a theoretical approach to engineering bioinspired systems through the design and characterization of non-coded amino acids. It discusses the characterization of arginine surrogates like c5Arg and (βPro)Arg through computational methods. It also characterizes indoline carboxylic acid and α-methyl indoline carboxylic acid as proline surrogates, analyzing their conformational preferences and energies using different theoretical methods and solvent models.

1. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Defended by Guillem Revilla López Barcelona, February 17 th MMXI

2. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI Index: 1. Introduction 2. Objectives 3. Thematic subsections 3.1. Characterization of non-coded amino acids 3.2. Engineering of bioinspired systems 3.3. Design of a non-coded amino acid data base 4. Conclusions

3. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI Index: 1. Introduction 2. Objectives 3. Thematic subsections 3.1. Characterization of non-coded amino acids 3.2. Engineering of bioinspired systems 3.3. Design of a non-coded amino acid data base 4. Conclusions

4. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 1. Introduction What is nanotechnology? Nanotechnology is a branch of science that integrates many other disciplines such as chemistry, physics and biology to study matter in the scale of nanometer. Who were the first ones to describe and define the term Nanotechnology ? Prof. Richard P. Feymann “ Plenty of room at the Bottom ” (1958) Prof. Norio Taniguchi “ On the basic concept of nano-technology ” (1974) Study of matter in a scale of work from 1 to 100 nm

5. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 1. Introduction What does it make Nanotechnology important? New material properties: ● Self-aggregation ● Information storage ● Self-replication ● Electrical conduction ● Molecular recognition What did enable the take off of Nanotechnology? Technical advances such as: ● Scanning Tunnelling Microscopy (STM) ● Developments in computational chemistry ● Atomic Force Microscopy (AFM)

6. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 1. Introduction Which are the hotspot fields of nanotechnology? Nanoelectronics Bionanotechnology Protein engineering Nanodiagnostics

7. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 1. Introduction COMPUTATIONAL CHEMISTRY QM MM QM/MM Ab initio DFT Semi-Empirical td- DFT HF Post- HF: MP Classical potential MD SA-MD REMD

8. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 1. Introduction QM ● Electronic structure ● Big systems ● Electron density ● High complexity ● Limited by size and complexity of the system ● No electronic structure MM QM/MM ● Big systems ● High complexity ● Accurate electronic description of a part of the system

9. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 1. Introduction

10. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 1. Introduction

11. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI Index: 1. Introduction 2. Objectives 3. Thematic subsections 3.1. Characterization of non-coded amino acids 3.2. Engineering of bioinspired systems 3.3. Design of a non-coded amino acid data base 4. Conclusions

14. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI Index: 1. Introduction 2. Objectives 3. Thematic subsections 3.1. Characterization of non-coded amino acids 3.2. Engineering of bioinspired systems 3.3. Design of a non-coded amino acid data base 4. Conclusions

15. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI Arginine features: ● Charged side chain ● High mobility for the side chain A c 5c features: ● Reduced conformational variability ● Bulky side chain Φ Ψ c5Arg + 3.1. Characterization of non-coded amino acids: 3.1.1. Characterization of non-coded amino acids: c5Arg Trans Cis Revilla-lopez G. & co-workers. J. Org. Chem , 74 , 2009

16. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.1. Characterization of non-coded amino acids: 3.1.1. Characterization of non-coded amino acids: c5Arg Conformational exploration of Ac- t -L-c5Arg-NHMe Minima ΔE α L/ γ ’ E/g-t 0 α L/ γ ’ E/g-t 1.6 α L/ γ ’ E/tg+ 2.5 C 7 eq / α E/tg+ 5.2 ΔG gp ΔG wat ΔG chcl3 0 1.6 2.8 6.4 3.2 4.8 0 1.3 2.0 3.1 0 1.5 Revilla-lopez G. & co-workers. J. Org. Chem , 74 , 2009 Calculation level: B3LYP/6-311+G(d,p) . Energies in kcal/mol

17. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.1. Characterization of non-coded amino acids: 3.1.1. Characterization of non-coded amino acids: c5Arg Conformational exploration of Ac- c -L-c5Arg-NHMe Minima ΔE α L/ α E/g+g+ 0 α L/ α E/g+t 0.5 α L/ α E/tg- 1.4 C 7 eq / α E/tg- 2.3 ΔG gp ΔG wat ΔG chcl3 2.0 0 2.1 3.4 4.6 4.9 0 4.1 2.4 3.1 0 3.3 Revilla-lopez ,G. & co-workers. J. Org. Chem , 74 , 2009 Calculation level: B3LYP/6-311+G(d,p). Energies in kcal/mol 1.847 Å 150.1º 1.664 Å 174.8º 1.907 Å 141.1º 2.051 Å 134.6º 1.723 Å 173.9º 1.732 Å 156.5º

18. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.1. Characterization of non-coded amino acids: 3.1.2. Characterization of non-coded amino acids: ( β Pro)Arg Arginine features: ● Charged side chain ● High mobility for the side chain Proline features: ● Main chain low variability ● Bulky side chain + Trans Cis Revilla-lopez ,G. & co-workers. J. Chem. Inf. Model. , 50 , 2010 (βPro) Arg

19. Calculation level: B3LYP/6-31+G(d,p) . Energies in kcal/mol 3.1. Characterization of non-coded amino acids: 3.1.2. Characterization of non-coded amino acids: ( β Pro)Arg A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI Conformational exploration of Ac- t -( β Pro)Arg-NHMe -180 180 -120 120 0 180 120 0 -120 -180 γ D α D ε D ε D δ D δ D β DL β DL β DL β DL δ L δ L γ L α L ε L ε L Minima ΔE Φ Ψ γ L/ [u] /s-g+t 0 γ L/ [u] /g-g-s+ 1.1 γ L/ [u] /g-g-s- α L/ [u] /s-g+t 1.5 2.1 ΔG gp 0.9 2.6 2.0 ΔG ccl4 1.2 0.6 1.5 ΔG chcl3 2.5 0.3 1.9 α L/ [u] /g-tg- 3.5 0 4.1 0 1.2 0.5 0 ΔG wat 6.5 2.6 4.9 2.7 0 α L γ L 1.793 Å 151.3° 1.628 Å 176.2° 1.640 Å 173.7° 1.820 Å 150.0° 1.653 Å 164.3° 1.827 Å 150.6° 1.607 Å 173.0° 1.688 Å 170.2° Revilla-lopez ,G. & co-workers. J. Chem. Inf. Model. , 50 , 2010

20. 3.1. Characterization of non-coded amino acids: 3.1.2. Characterization of non-coded amino acids: ( β Pro)Arg A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI Conformational exploration of Ac- c -( β Pro)Arg-NHMe -180 180 -120 120 0 180 120 0 -120 -180 γ D α D ε D ε D δ D δ D β DL β DL β DL β DL δ L δ L γ L α L ε L ε L Minima ΔE Φ Ψ α L/ [d] /g+g-t 0 α L/ [d] /g+ts+ 1.3 γ L/ [d] /s-g+t 2.0 ΔG gp 0.0 2.2 4.4 ΔG ccl4 0 0.2 4.4 ΔG chcl3 1.1 0 6.5 ΔG wat 2.1 0 9.4 α L γ L 1.595 Å 173.4° 1.570 Å 175.5° 1.869Å 148.5° Revilla-lopez G. & co-workers. J. Chem. Inf. Model. , 50 , 2010 Calculation level: B3LYP/6-31+G(d,p) . Energies in kcal/mol 1.687Å 172.8°

21. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.1. Characterization of non-coded amino acids: 3.1.3. Characterization of non-coded amino acids: Inc Benzene features: ● Delocalized π -electrons ● Rigid planar geometry + Inc Proline features: ● Main chain low variability ● Bulky side chain Cis-Inc Trans-Inc Warrern J.G. & co-workers. J. Phys. Chem. B. , 114 , 2010

22. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.1. Characterization of non-coded amino acids: 3.1.3. Characterization of non-coded amino acids: α MeInc Trans- α MeInc Cis- α MeInc Warrern J.G. & co-workers. J. Phys. Chem. B. , 114 , 2010

23. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.1. Characterization of non-coded amino acids: 3.1.3. Characterization of non-coded amino acids: Inc Gas phase optimized & single point energy calculations t- γ L c- α L c- ε L Δ E 0 3.1 7.3 Δ G gp 0 1.9 5.5 Δ G CCl4 0 1.8 3.2 Δ G CHCl3 0 1.3 0.3 Δ G wat 5.5 5.7 0 A 19.9 P 164.3 A 20.6 P 154.7 A 15.7 P 158.1 Calculation level: B3LYP/6-31+G(d,p). Energies in kcal/mol Warrern J.G. & co-workers. J. Phys. Chem. B. , 114 , 2010

24. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.1. Characterization of non-coded amino acids: 3.1.3. Characterization of non-coded amino acids: α Me Inc Gas phase optimized & single point energy calculations t- γ L c- α L t- α L t- ε L c- ε L Δ E 0 3.5 4.6 4.2 7.0 Δ G gp 0 2.2 3.7 3.8 6.0 Δ G CCl4 0 0.9 2.8 2.9 3.8 Δ G CHCl3 0 0.2 1.5 2.3 1.6 Δ G wat 2.8 0 1.6 3.4 1.2 A 22.6 P 161.2 A 14.0 P -23.5 A 19.3 P -21.2 A 20.0 P -24.1 A 22.3 P -25.6 Calculation level: B3LYP/6-31+G(d,p). Energies in kcal/mol Warrern J.G. & co-workers. J. Phys. Chem. B. , 114 , 2010

25. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.1. Characterization of non-coded amino acids: 3.1.3. Characterization of non-coded amino acids: Inc & α Me Inc ---- 0.0 0.0 5.7 ---- Inc ΔG * SCRF ΔG QM/MM t- ε L t- γ L c- ε L c- α L c- γ L 0.0 1.3 0.0 0.2 2.3 t- α L t- γ L t- ε L c- α L c- ε L α Me Inc ΔG * SCRF 0.0 1.2 1.4 0.0 1.2 ΔG QM/MM 0.0 0.8 ---- 0.0 ---- ΔG SCRF ΔG SCRF 2.7 0.0 0.0 1.6 ---- 0.0 1.8 0.9 0.0 0.5 Warrern J.G. & co-workers. J. Phys. Chem. B. , 114 , 2010 ΔG * SCRF is single point calculation. Energies in kcal/mol

26. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.1. Characterization of non-coded amino acids: 3.1.4. Characterization of non-coded amino acids: PAP Phenylalanine features: ● Bulky aromatic side chain Azobenzene features: ● Photoisomerization between cis and trans isomers + Trans Cis Revilla-López G. & co-workers. J. Phys. Chem. B. , in press , 2011

27. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.1. Characterization of non-coded amino acids: 3.1.4. Characterization of non-coded amino acids: PAP Minima Δ E Δ G gp t- β DL -tg+ 0 0 3.0 Δ G wat t- γ L -g-s+ 0.4 0.6 2.8 t- δ L -g+g+ 1.6 1.1 3.3 t- γ L -g-s+ 2.7 2.0 0 γ D α D ε D ε D δ D δ D β DL β DL β DL β DL δ L δ L γ L α L ε L ε L Calculation level: B3LYP/6-311+G(d,p) . Energies in kcal/mol Δ E ( Φ , Ψ ) Ac-L-(t)PAP-NHMe gas phase Revilla-López G. & co-workers. J. Phys. Chem. B. , in press , 2011 t- γ D -g-s+ 1.8 2.2 3.1

28. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.1. Characterization of non-coded amino acids: 3.1.4. Characterization of non-coded amino acids: PAP Δ E ( Φ , Ψ ) Ac-L-(c)PAP-NHMe gas phase Minima Δ E Δ G gp Δ G wat γ D α D ε D ε D δ D δ D β DL β DL β DL β DL δ L δ L γ L α L ε L ε L Calculation level: B3LYP/6-311+G(d,p) . Energies in kcal/mol Revilla-López G. & co-workers. J. Phys. Chem. B. , in press , 2011 c- β DL -tg+ 0.2 0 3.5 c- γ L -tg+ 0.0 0.5 1.6 c- β DL -g-s+ 1.6 0.5 0 c- γ D -g-s+ 1.7 2.3 2.0 c- α D -g-s+ 4.3 4.3 0.6 c- α L -tg+ 5.6 5.0 1.1 c- δ D -tg+ 6.5 6.2 0.9

29. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.1. Characterization of non-coded amino acids: 3.1.4. Characterization of non-coded amino acids: PAP. Dipolar momentum differences γ D α D ε D ε D δ D δ D β DL β DL β DL β DL δ L δ L γ L α L ε L ε L μ ( Φ , Ψ ) Ac-L-(c)PAP-NHMe - μ ( Φ , Ψ ) Ac-L-(t)PAP-NHMe Calculation level: B3LYP/6-311+G(d,p) . Units are in Debyes Revilla-López G. & co-workers. J. Phys. Chem. B. , in press , 2011

30. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.1. Characterization of non-coded amino acids: 3.1.4. Characterization of non-coded amino acids: PAP  np* =  np* (  ,  ) Ac-L-(c)PAP-NHMe  pp* =  pp* (  ,  ) Ac-L-(c)PAP-NHMe  pp* =  pp* (  ,  ) Ac-L-(t)PAP-NHMe  np* =  np* (  ,  ) Ac-L-(t)PAP-NHMe BOLTZMANN AVERAGE Trans  np* 485 nm BATHOCHROMIC SHIFT  pp* 268 nm HYPSOCHROMIC SHIFT AZOBENZENE Trans Cis  np* 480 nm  np* 484 nm  pp* 269 nm  pp* 266 nm Wavelenghts in nm Calculation level: BMK/6-311+G(d,p) Revilla-López G. & co-workers. J. Phys. Chem. B. , in press , 2011 BOLTZMANN AVERAGE Cis  np* 479 nm HYPSOCHROMIC SHIFT  pp* 270 nm BATHOCHROMIC SHIFT

31. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.1. Characterization of non-coded amino acids: 3.1.5. Characterization of non-coded amino acids: partial conclusions ● c 5 Arg shows a clear tendency towards backbone helical conformations without regard to neither the polarity of the solvent nor the arrangement of the side chain. ● (βPro)Arg has a strong tendency to adopt backbone helical conformations, especially in water. ● Side chain to backbone interactions play a major role in the stabilization of minima in c 5 Arg and (βPro)Arg. ● Trans configuration for the first peptide bond is preferred for Inc and αMeInc in apolar and low polarity environments and cis is the most energetically favored one in aqueous environment. ● An increase in the polarity of the environment tend to stabilize α helical conformations for the cis and trans isomers of α Me Inc. Trans isomer of Inc shows a clear preference for γ L whereas cis isomer shiftes its preferences from α L to ε L as polarity increases. ● Semi-extended conformations are preferred in gas phase for the two isomers of PAP, although in water γ L is preferred for trans isomer and α helical conformations are energetically accessible for the cis isomer. ● Two key optical properties (np* and pp*) show identical behaviour in both azobenzene and PAP.

32. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI Index: 1. Introduction 2. Objectives 3. Thematic subsections 3.1. Characterization of non-coded amino acids 3.2. Engineering of bioinspired systems 3.3. Design of a non-coded amino acid data base 4. Conclusions

33. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI Cysteine - Arginine - Glutamic acid -Lysine- Alanine ( C R E K A ) + + - 3.2. Engineering of bioinspired systems 3.2.1. Engineering of bioinspired systems: C c5R EKA Revilla-López G. & co-workers. ChemPhysChem , in press , 2011

34. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.2. Engineering of bioinspired systems 3.2.1. Engineering of bioinspired systems: C c5R EKA T(K) t(s) Snapshot collection SIMULATED ANNEALING (SA) T(K) t(s) REPLICA EXCHANGE (REMD) Revilla-López G. & co-workers. ChemPhysChem , in press , 2011

35. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.2. Engineering of bioinspired systems 3.2.1. Engineering of bioinspired systems: C c5R EKA REMD SA-MD Revilla-López G. & co-workers. ChemPhysChem , in press , 2011

36. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.2. Engineering of bioinspired systems 3.2.1. Engineering of bioinspired systems: C c5R EKA. Backbone RMSD values <1.30 A 1.30-2.00 A 2.00-3.00 A >3.00 A Revilla-López G. & co-workers. ChemPhysChem , in press , 2011

37. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.2. Engineering of bioinspired systems 3.2.2. Engineering of bioinspired systems: tethered CREKA Curco D. & co-workers. J. Pept. Sci. , 17 , 2011

38. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.2. Engineering of bioinspired systems 3.2.2. Engineering of bioinspired systems: tethered CREKA Energies In kcal/mol Au-S/30 Curco D. & co-workers. J. Pept. Sci. , 17 , 2011

39. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.2. Engineering of bioinspired systems 3.2.2. Engineering of bioinspired systems: tethered CREKA Inert surface Gold surface Single molecule Curco D. & co-workers. J. Pept. Sci. , 17 , 2011

40. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.2. Engineering of bioinspired systems 3.2.2. Engineering of bioinspired systems: tethered CREKA. Backbone RMSD values <1.30 A 1.30-2.00 A 2.00-3.00 A >3.00 A Curco D. & co-workers. J. Pept. Sci. , 17 , 2011

41. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.2. Engineering of bioinspired systems 3.2.3. Engineering of bioinspired systems: ThiThiVLKAA (2)Thi-(2)Thi-Val-Leu-Lys-Ala-Ala ● Engineered fragment of the β -amyloid peptide ● Know aggregation tendency Hamley, I.W. & co-workers. J. Phys. Chem. B , 114 , 2010

42. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.2. Engineering of bioinspired systems 3.2.3. Engineering of bioinspired systems: ThiThiVLKAA NMR restricted Unrestricted Hamley, I.W. & co-workers. J. Phys. Chem. B , 114 , 2010

43. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.2. Engineering of bioinspired systems 3.2.3. Engineering of bioinspired systems: ThiThiVLKAA Unrestricted NMR restricted Hamley, I.W. & co-workers. J. Phys. Chem. B , 114 , 2010

44. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.2. Engineering of bioinspired systems: 3.2.4. Engineering of bioinspired systems: partial conclusions ● C c5R EKA show a restricted conformational profile if compared to that of the wild type peptide. The lowest energy conformations visited by C c5R EKA remain similar to wild type peptide. ● High density of CREKA peptide linked to a surface restricts the conformational variation of the peptide while maintaining lowest energy conformations similar to those found for single peptide. The chemical activity of a surface simulating gold causes a similar effect to that of high density. ● ThiThiVLKAA shows a marked conformational dependance on the concentration .

45. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI Index: 1. Introduction 2. Objectives 3. Thematic subsections 3.1. Characterization of non-coded amino acids 3.2. Engineering of bioinspired systems 3.3. Design of a non-coded amino acid data base 4. Conclusions

46. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.3. Design of a non-coded amino acid data base 3.3.1. Design of a non-coded amino acid data base Revilla-Lopez, G. & co-workers. J. Phys. Chem. B , 114 , 2010 Revilla-Lopez, G. & co-workers. Proteins , in press , 2011

47. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.3. Design of a non-coded amino acid data base 3.3.1. Design of a non-coded amino acid data base CHEMTYPE Non-cyclic quaternary tetrasubstituted amino acid Cyclic quaternary tetrasubstituted amino acid Proline-derived amino acid N-substituted amino acid Diacid retro-amino acid Diamine retro-amino acid Thioamino acid Revilla-Lopez, G. & co-workers. J. Phys. Chem. B , 114 , 2010 Revilla-Lopez, G. & co-workers. Proteins , in press , 2011

48. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.3. Design of a non-coded amino acid data base 3.3.1. Design of a non-coded amino acid data base NCAD is freely available at http :// recerca.upc.edu/imem/index.htm Revilla-Lopez, G. & co-workers. J. Phys. Chem. B , 114 , 2010 Revilla-Lopez, G. & co-workers. Proteins , in press , 2011

50. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.3. Design of a non-coded amino acid data base 3.3.1. Design of a non-coded amino acid data base Revilla-Lopez, G. & co-workers. J. Phys. Chem. B , 114 , 2010 Revilla-Lopez, G. & co-workers. Proteins , in press , 2011

51. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI 3.3. Design of a non-coded amino acid data base 3.3.1. Design of a non-coded amino acid data base: Partial conclusions ● A new data base (NCAD) has been developed to systematic and comprehensively store available information about non-coded amino acids ● NCAD enables multi-factor searches in order to offer an user friendly interface ● NCAD can successfully suggest surrogates for natural occurring amino acids in engineered peptides

52. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Defended by Guillem Revilla López Barcelona, February 17 th MMXI

53. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Guillem Revilla López MMXI Index: 1. Introduction 2. Objectives 3. Thematic subsections 3.1. Characterization of non-coded amino acids 3.2. Engineering of bioinspired systems 3.3. Design of a non-coded amino acid data base 4. Conclusions

59. A theoretical approach to the engineering of bioinspired systems: design, applications and information management Defended by Guillem Revilla López Barcelona, February 17 th MMXI