Peter Comba

Summary

Affiliation: University of Heidelberg
Country: Germany

Publications

  1. doi request reprint Carbonic anhydrase activity of dinuclear Cu(II) complexes with patellamide model ligands
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Dalton Trans 43:3144-52. 2014
  2. doi request reprint Cyclic peptide marine metabolites and CuII
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Dalton Trans 43:1935-56. 2014
  3. ncbi request reprint Catalytic oxidation of alkanes by iron bispidine complexes and dioxygen: oxygen activation versus autoxidation
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, D 69120 Heidelberg, Germany
    Chem Commun (Camb) 50:412-4. 2014
  4. doi request reprint Optimization of pentadentate bispidines as bifunctional chelators for 64Cu positron emission tomography (PET)
    Peter Comba
    Anorganisch Chemisches Institut, Universitat Heidelberg, INF 270, D 69120 Heidelberg, Germany
    Inorg Chem 52:8131-43. 2013
  5. doi request reprint An efficient fluctuating charge model for transition metal complexes
    Peter Comba
    Anorganisch Chemisches Institut, Universitat Heidelberg, INF 270, D 69120, Heidelberg, Germany
    J Comput Chem 34:1598-608. 2013
  6. doi request reprint The computation of lipophilicities of ⁶⁴Cu PET systems based on a novel approach for fluctuating charges
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Dalton Trans 42:11066-73. 2013
  7. doi request reprint Tuning of the properties of transition-metal bispidine complexes by variation of the basicity of the aromatic donor groups
    Peter Comba
    Anorganisch Chemisches Institut, Universitat Heidelberg, INF 270, D 69120 Heidelberg, Germany
    Inorg Chem 52:6481-501. 2013
  8. doi request reprint Copper(II) chemistry of the functionalized macrocycle cyclam tetrapropionic acid
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Dalton Trans 42:6142-8. 2013
  9. ncbi request reprint Structure, bonding, and catecholase mechanism of copper bispidine complexes
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Inorg Chem 51:9214-25. 2012
  10. ncbi request reprint Phosphatase reactivity of a dicopper(II) complex of a patellamide derivative--possible biological functions of cyclic pseudopeptides
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Chem Commun (Camb) 48:9364-6. 2012

Collaborators

Detail Information

Publications42

  1. doi request reprint Carbonic anhydrase activity of dinuclear Cu(II) complexes with patellamide model ligands
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Dalton Trans 43:3144-52. 2014
    ..e. formation of the catalyst-CO2 adduct and release of carbonate/bicarbonate are relatively fast processes...
  2. doi request reprint Cyclic peptide marine metabolites and CuII
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Dalton Trans 43:1935-56. 2014
    ....
  3. ncbi request reprint Catalytic oxidation of alkanes by iron bispidine complexes and dioxygen: oxygen activation versus autoxidation
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, D 69120 Heidelberg, Germany
    Chem Commun (Camb) 50:412-4. 2014
    ..It is shown that this oxidation reaction is not based on O2 activation by the nonheme iron catalysts as in Nature but due to a radical-based initiation, followed by a radical- and ferryl-based catalytic reaction...
  4. doi request reprint Optimization of pentadentate bispidines as bifunctional chelators for 64Cu positron emission tomography (PET)
    Peter Comba
    Anorganisch Chemisches Institut, Universitat Heidelberg, INF 270, D 69120 Heidelberg, Germany
    Inorg Chem 52:8131-43. 2013
    ....
  5. doi request reprint An efficient fluctuating charge model for transition metal complexes
    Peter Comba
    Anorganisch Chemisches Institut, Universitat Heidelberg, INF 270, D 69120, Heidelberg, Germany
    J Comput Chem 34:1598-608. 2013
    ....
  6. doi request reprint The computation of lipophilicities of ⁶⁴Cu PET systems based on a novel approach for fluctuating charges
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Dalton Trans 42:11066-73. 2013
    ..It is expected that such simple, empirical models of lipophilicity and biodistribution will be very useful in the design and virtual screening of positron emission tomography (PET) imaging agents...
  7. doi request reprint Tuning of the properties of transition-metal bispidine complexes by variation of the basicity of the aromatic donor groups
    Peter Comba
    Anorganisch Chemisches Institut, Universitat Heidelberg, INF 270, D 69120 Heidelberg, Germany
    Inorg Chem 52:6481-501. 2013
    ..It is shown that the main contribution emerges from the electrostatic interaction energy, and the partial charges of the pyridine donor groups therefore also correlate with the redox potentials...
  8. doi request reprint Copper(II) chemistry of the functionalized macrocycle cyclam tetrapropionic acid
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Dalton Trans 42:6142-8. 2013
    ..This is confirmed by potentiometric titration and by the biodistribution with (64)Cu-labeled ligands which show that the uptake in the liver is significantly increased with the H(4)TETP-based system...
  9. ncbi request reprint Structure, bonding, and catecholase mechanism of copper bispidine complexes
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Inorg Chem 51:9214-25. 2012
    ....
  10. ncbi request reprint Phosphatase reactivity of a dicopper(II) complex of a patellamide derivative--possible biological functions of cyclic pseudopeptides
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Chem Commun (Camb) 48:9364-6. 2012
    ..This complex is shown here to function as a phosphatase mimic, suggesting that the so far unknown biological function of these macrocycles within the ascidians may involve phosphoester hydrolysis...
  11. pmc Dioxygen reactivity of new bispidine-copper complexes
    Peter Comba
    Anorganisch Chemisches Institut, Universitat Heidelberg, INF 270, D 69120 Heidelberg, Germany
    Inorg Chem 51:2841-51. 2012
    ..The mechanism of dioxygen binding as well as the preference of each of the three ligands for a particular dioxygen adduct is discussed on the basis of a computational (density functional theory) analysis...
  12. doi request reprint Cu(II) coordination chemistry of patellamide derivatives: possible biological functions of cyclic pseudopeptides
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany
    Chemistry 18:2578-90. 2012
    ....
  13. ncbi request reprint Cyano-bridged homodinuclear copper(II) complexes
    Mihail Atanasov
    Universität Heidelberg, Anorganisch Chemisches Institut, D 69120 Heidelberg, Germany
    Inorg Chem 50:6890-901. 2011
    ..35 H(2)O causes a mixing between the singlet ground state and the triplet excited state, and this also reflects the observed geometry with a rotation of the two Cu(II) sites around the Cu···Cu axis...
  14. doi request reprint Synthesis and Cu(II) coordination chemistry of a patellamide derivative: consequences of the change from the natural thiazole/oxazoline to the artificial imidazole heterocycles
    Peter Comba
    Universität Heidelberg, Anorganisch Chemisches Institut, D 69120 Heidelberg, Germany
    Inorg Chem 50:5165-74. 2011
    ..This may explain why Nature has chosen the thiazole-oxazoline combination for the patellamides and ascidiacyclamide...
  15. ncbi request reprint Complex formation and stability of westiellamide derivatives with copper(II)
    Peter Comba
    Anorganisch Chemisches Institut, Universitat Heidelberg, 69120, Heidelberg, Germany
    J Biol Inorg Chem 15:1129-35. 2010
    ..With the oxazole-based ligand H3L2, NMR spectroscopy, EPR spectroscopy, and ESI-MS indicate the formation of a ligand-CuII 2:1 intermediate, and this may explain the differences in the formation entropy as well as the cooperativity...
  16. doi request reprint Iron-catalyzed halogenation of alkanes: modeling of nonheme halogenases by experiment and DFT calculations
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, 69120 Heidelberg, Germany
    Chemistry 16:7293-9. 2010
    ..bromo- vs. chloroalkane), and kinetic isotope effects depend on the oxidant. These results suggest different pathways with different oxidants, and these may include iron(IV)- and iron(V)-oxo complexes as well as oxygen-based radicals...
  17. ncbi request reprint Oxidation of cyclohexane by high-valent iron bispidine complexes: tetradentate versus pentadentate ligands
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Inorg Chem 48:10389-96. 2009
    ..These interpretations are fully supported by a DFT-based computational analysis...
  18. doi request reprint Calculation of exchange coupling constants of transition metal complexes with DFT
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany
    J Phys Chem A 113:6751-5. 2009
    ....
  19. ncbi request reprint A density functional theory study of the reaction of the biomimetic iron(II) complex of a tetradentate bispidine ligand with H2O2
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, Im Neuenheimer Feld 270, D 69120 Heidelberg, Germany
    Inorg Chem 46:3826-38. 2007
    ..It is concluded that there is a direct conversion of the bispidine-iron(II)-hydrogen peroxide complex to the corresponding iron(IV)-dihydroxo compound, which is a novel possible oxidant for the dihydroxylation of olefins...
  20. doi request reprint Oxidation of cyclohexane by a high-valent iron bispidine complex: a combined experimental and computational mechanistic study
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    J Phys Chem A 112:13028-36. 2008
    ..The reactivities of the two isomers each and the two possible spin states for the Fe(IV)=O and Fe(V)=O species are sufficiently different to allow an interpretation of the experimental data...
  21. ncbi request reprint Copper(II) coordination chemistry of westiellamide and its imidazole, oxazole, and thiazole analogues
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany
    Chemistry 14:4393-403. 2008
    ..This may be explained in terms of strong antiferromagnetic coupling (H(3)L(1)) and/or a low concentration of the dicopper(II) complexes (H(3)L(wa), H(3)L(2)), in agreement with the mass spectrometric observations...
  22. ncbi request reprint Epoxidation and 1,2-dihydroxylation of alkenes by a nonheme iron model system - DFT supports the mechanism proposed by experiment
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120, Heidelberg, Germany
    Inorg Chem 47:78-93. 2008
    ..The strikingly different reactivities observed with the two isomeric bispidine FeII complexes are rationalized on the basis of structural and electronic differences...
  23. ncbi request reprint Interpretation of the temperature-dependent color of blue copper protein mutants
    Peter Comba
    Anorganisch Chemisches Institut, Universitat Heidelberg, Im Neuenheimer Feld 270, D 69120 Heidelberg, Germany
    J Inorg Biochem 98:896-902. 2004
    ..Consequences of a perturbation of the "gas phase" structures axial and rhomb by the protein and solvation are also discussed on the basis of published, experimentally observed structures and spectroscopic data...
  24. ncbi request reprint Monoesterase activity of a purple acid phosphatase mimic with a cyclam platform
    Peter Comba
    Anorganisch Chemisches Institut, Universitat Heidelberg, INF 270, 69120 Heidelberg, Germany
    Chemistry 18:1700-10. 2012
    ..Similar effects are postulated in the native enzyme but addressed in PAP mimics for the first time...
  25. ncbi request reprint Biomimetic high-valent non-heme iron oxidants for the cis-dihydroxylation and epoxidation of olefins
    Jochen Bautz
    Anorganisch Chemisches Institut, Universitat Heidelberg, INF 270, 69120 Heidelberg, Germany
    Angew Chem Int Ed Engl 46:8067-70. 2007
  26. ncbi request reprint Spin-crossover in an iron(III)-bispidine-alkylperoxide system
    Jochen Bautz
    Anorganisch Chemisches Institut, Universitat Heidelberg, Im Neuenheimer Feld 270, D 69120 Heidelberg, Germany
    Inorg Chem 45:7077-82. 2006
    ..The experimentally observed Raman vibrations for both low-spin and high-spin isomers are in good agreement with those computed by DFT...
  27. ncbi request reprint Catecholase activity of dicopper(II)-bispidine complexes: stabilities and structures of intermediates, kinetics and reaction mechanism
    Karin Born
    Anorganisch Chemisches Institut, Universitat Heidelberg, Im Neuenheimer Feld 270, 69120, Heidelberg, Germany
    J Biol Inorg Chem 12:36-48. 2007
    ....
  28. ncbi request reprint A new molecular mechanics force field for the oxidized form of blue copper proteins
    Peter Comba
    Anorganisch Chemisches Institut, Universitat Heidelberg, Im Neuenheimer Feld 270, D 69120 Heidelberg, Germany
    J Comput Chem 23:697-705. 2002
    ..The quality of the correlation, using the computed structures, is higher than that with the X-ray structures, and this indicates that the computed structures are meaningful...
  29. ncbi request reprint CopperII-mediated aromatic ortho-hydroxylation: a hybrid DFT and AB initio exploration
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, 69120 Heidelberg, Germany
    Chemistry 14:344-57. 2008
    ..Excellent agreement between the experimental and computational results was found, in particular also for changes in reactivity with derivatives of L1...
  30. ncbi request reprint Copper-bispidine coordination chemistry: syntheses, structures, solution properties, and oxygenation reactivity
    Heidi Börzel
    Anorganisch Chemisches Institut der Universität Heidelberg, Im Neuenheimer Feld 270, D 69120 Heidelberg, Germany
    Inorg Chem 41:5440-52. 2002
    ..The stabilities and structural properties are also seen to correlate with the spectroscopic (UV-vis and Raman) and electrochemical properties...
  31. ncbi request reprint Cyanide-bridged Fe(III)-Cu(II) complexes: Jahn-Teller isomerism and its influence on the magnetic properties
    Mihail Atanasov
    Anorganisch Chemisches Institut, INF 270, Universitat Heidelberg, D 69120 Heidelberg, Germany
    Inorg Chem 51:9357-68. 2012
    ....
  32. doi request reprint A combined experimental and computational study on the sulfoxidation by high-valent iron bispidine complexes
    Madhavan Jaccob
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120, Heidelberg, Germany
    Dalton Trans 40:11276-81. 2011
    ..A DFT-based analysis is used to explain the apparent contradiction, and this is based on differences in the electronic ground states of the ferryl complexes as well as in the oxygen transfer transition states...
  33. ncbi request reprint Formation of an aqueous oxoiron(IV) complex at pH 2-6 from a nonheme iron(II) complex and H2O2
    Jochen Bautz
    Anorganisch Chemisches Institut, Universitat Heidelberg, INF 270, 69120 Heidelberg, Germany
    Angew Chem Int Ed Engl 45:5681-4. 2006
  34. doi request reprint Spectroscopic characterization of the active Fe(III)Fe(III) and Fe(III)Fe(II) forms of a purple acid phosphatase model system
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Inorg Chem 51:12195-209. 2012
    ..Interestingly, the heterovalent form of the HL(3)-based complex is more efficient than the diferric complex, and this is also discussed. ..
  35. ncbi request reprint Bispidine Dioxotetraaza Macrocycles: A New Class of Bispidines for (64)Cu PET Imaging
    Peter Comba
    Anorganisch Chemisches Institut, Universitat Heidelberg, INF 270, D 69120 Heidelberg, Germany
    Inorg Chem 53:6698-707. 2014
    ..This ligand is easy to functionalize for a possible coupling to biological vector molecules and/or fluorescence markers for PET (positron emission tomography) and multimodal imaging (i.e., PET and optical imaging). ..
  36. pmc Ensemble and single-molecule studies on fluorescence quenching in transition metal bipyridine-complexes
    Dominik Brox
    CellNetworks Cluster and Institute of Physical Chemistry, Heidelberg University, Heidelberg, Germany
    PLoS ONE 8:e58049. 2013
    ..We close the manuscript with a discussion of possible mechanisms based on Förster distances and electrochemical potentials which renders photo-induced electron transfer to be more likely than Förster resonance energy transfer...
  37. doi request reprint Zero-field splitting in a series of structurally related mononuclear Ni(II)-bispidine complexes
    Mihail Atanasov
    Anorganisch Chemisches Institut, Universitat Heidelberg, INF 270, D 69120 Heidelberg, Germany
    Inorg Chem 51:12324-35. 2012
    ..A two-dimensional spectrochemical series of the ligands considered, according to their σ and π bonding to Ni(II), is also derived. ..
  38. ncbi request reprint Novel bispidine ligands and their first-row transition metal complexes: trigonal bipyramidal and trigonal prismatic geometries
    Peter Comba
    Universitat Heidelberg, Anorganisch Chemisches Institut, INF 270, D 69120 Heidelberg, Germany
    Inorg Chem 48:6604-14. 2009
    ....
  39. ncbi request reprint Synthesis and structural properties of patellamide A derivatives and their copper(II) compounds
    Paul V Bernhardt
    Department of Chemistry The University of Queensland Brisbane, Queensland 4072, Australia
    Chemistry 8:1527-36. 2002
    ..The small but significant structural differences are characterized by the EPR simulations...
  40. ncbi request reprint Electronic structure of bispidine iron(IV) oxo complexes
    Anna E Anastasi
    Department of Chemistry, University of York, Heslington, York, UK
    Inorg Chem 46:6420-6. 2007
    ..It is shown how this can be used as a design principle to tune the relative stability of the two spin states...
  41. ncbi request reprint An examination of the binding behavior of histidine-containing peptides with immobilized metal complexes derived from the macrocyclic ligand, 1,4,7-triazacyclononane
    Bim Graham
    School of Chemistry, Monash University, Claylon, Vic, 3800, Australia
    J Biol Inorg Chem 12:11-21. 2007
    ....
  42. ncbi request reprint Bispidine ligand effects on iron/hydrogen peroxide chemistry
    Michael R Bukowski
    Department of Chemistry and Center for Metals in Biocatalysis, University of Minnesota, 207 Pleasant Street SE, Minneapolis MN 55455, USA
    Angew Chem Int Ed Engl 43:1283-7. 2004