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    1. Friedrich-Alexander-Universität
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    3. Department Chemie und Pharmazie

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    Publications

    Publications of Prof. Dr. Petra Imhof

    2024

    • Amador Balderas JA., Beierlein F., Horn A., Volkenandt S., Völcker L., Mokhtari N., Epee Ndongue JC., Imhof P.:
      Mode of Metal Ligation Governs Inhibition of Carboxypeptidase A
      In: International Journal of Molecular Sciences 25 (2024), p. 13725
      ISSN: 1422-0067
      DOI: 10.3390/ijms252413725
    • Basaran I., Agafontsev A., Morozov B., Oshchepkov AS., Imhof P., Kataev E.:
      Effects of Ring Functionalization in Anthracene-Based Cyclophanes on the Binding Properties Toward Nucleotides and DNA
      In: Chemistry - A European Journal (2024)
      ISSN: 0947-6539
      DOI: 10.1002/chem.202402106
    • Beierlein F., Horn A., Sticht H., Mokhir A., Imhof P.:
      In Silico Study of Camptothecin-Based Pro-Drugs Binding to Human Carboxylesterase 2
      In: Biomolecules 14 (2024), Article No.: 153
      ISSN: 2218-273X
      DOI: 10.3390/biom14020153
    • Handke M., Beierlein F., Imhof P., Schiedel M., Hammann S.:
      New fluorogenic triacylglycerols as sensors for dynamic measurement of lipid oxidation
      In: Analytical and Bioanalytical Chemistry (2024)
      ISSN: 1618-2642
      DOI: 10.1007/s00216-024-05642-w
    • Klemt I., Reshetnikov V., Dutta S., Bila G., Bilyy R., Cuartero IC., Hidalgo A., Wünsche A., Böhm M., Wondrak M., Kunz-Schughart LA., Tietze R., Beierlein F., Imhof P., Gensberger-Reigl S., Pischetsrieder M., Körber M., Jost T., Mokhir A.:
      A concept of dual-responsive prodrugs based on oligomerization-controlled reactivity of ester groups: an improvement of cancer cells versus neutrophils selectivity of camptothecin
      In: RSC Medicinal Chemistry (2024)
      ISSN: 2632-8682
      DOI: 10.1039/d3md00609c

    2023

    • Gorriz RF., Volkenandt S., Imhof P.:
      Protonation-State Dependence of Hydration and Interactions in the Two Proton-Conducting Channels of Cytochrome c Oxidase
      In: International Journal of Molecular Sciences 24 (2023), Article No.: 10464
      ISSN: 1422-0067
      DOI: 10.3390/ijms241310464
    • Maity A., Mathur N., Imhof P., Singh N.:
      Structural analysis of DNA molecule in a confined shell
      In: Physica A-Statistical Mechanics and Its Applications 609 (2023)
      ISSN: 0378-4371
      DOI: 10.1016/j.physa.2022.128382
    • Volkenandt S., Imhof P.:
      Comparison of Empirical Zn2+ Models in Protein–DNA Complexes
      In: Biophysica 3 (2023), p. 214-230
      ISSN: 2673-4125
      DOI: 10.3390/biophysica3010014

    2022

    • Beierlein F., Volkenandt S., Imhof P.:
      Oxidation Enhances Binding of Extrahelical 5-Methyl-Cytosines by Thymine DNA Glycosylase
      In: Journal of Physical Chemistry B 126 (2022), p. 1188-1201
      ISSN: 1520-6106
      DOI: 10.1021/acs.jpcb.1c09896
    • Gorriz RF., Imhof P.:
      Interplay of Hydration and Protonation Dynamics in the K-Channel of Cytochrome c Oxidase
      In: Biomolecules 12 (2022), Article No.: 1615
      ISSN: 2218-273X
      DOI: 10.3390/biom12111615
    • Mardt A., Gorriz RF., Ferraro F., Ulrich P., Zahran M., Imhof P.:
      Effect of a U:G mispair on the water around DNA
      In: Biophysical Chemistry 283 (2022), Article No.: 106779
      ISSN: 0301-4622
      DOI: 10.1016/j.bpc.2022.106779

    2021

    • Absmeier E., Vester K., Ghane T., Burakovskiy D., Milon P., Imhof P., Rodnina M., Santos KF., Wahl MC.:
      Long-range allostery mediates cooperative adenine nucleotide binding by the Ski2-like RNA helicase Brr2
      In: Journal of Biological Chemistry 297 (2021)
      ISSN: 0021-9258
      DOI: 10.1016/j.jbc.2021.100829
    • Bicak B., Kecel Gunduz S., Budama Kilinc Y., Imhof P., Gok B., Akman G., Ozel AE.:
      Structural, spectroscopic, in silico, in vitro and DNA binding evaluations of tyrosyl-lysyl-threonine
      In: Journal of Biomolecular Structure & Dynamics (2021)
      ISSN: 0739-1102
      DOI: 10.1080/07391102.2021.1968499
    • Hassan I., Ferraro F., Imhof P.:
      Effect of the Hydration Shell on the Carbonyl Vibration in the Ala-Leu-Ala-Leu Peptide
      In: Molecules 26 (2021)
      ISSN: 1420-3049
      DOI: 10.3390/molecules26082148
    • Oliveira de Santana QL., Santos Evangelista TC., Imhof P., Ferreira SB., Fernández-Bolaños JG., Sydnes MO., Lopéz Ó., Lindbäck E.:
      Tacrine-sugar mimetic conjugates as enhanced cholinesterase inhibitors
      In: Organic & Biomolecular Chemistry 19 (2021), p. 2322-2337
      ISSN: 1477-0520
      DOI: 10.1039/d0ob02588g
    • Sharma V., Imhof P., Hellwig P.:
      Editorial: Computational and Experimental Insights in Redox-Coupled Proton Pumping in Proteins
      In: Frontiers in Chemistry 9 (2021), Article No.: 762612
      ISSN: 2296-2646
      DOI: 10.3389/fchem.2021.762612
    • Stegmaier V., Gorriz RF., Imhof P.:
      Protonation dynamics in the K-channel of cytochrome C oxidase estimated from molecular dynamics simulations
      In: Processes 9 (2021), p. 1-24
      ISSN: 2227-9717
      DOI: 10.3390/pr9020265
    • Volkenandt S., Beierlein F., Imhof P.:
      Interaction of thymine dna glycosylase with oxidised 5-methyl-cytosines in their amino-and imino-forms
      In: Molecules 26 (2021), Article No.: 5728
      ISSN: 1420-3049
      DOI: 10.3390/molecules26195728

    2020

    • Haltenhof T., Kotte A., De Bortoli F., Schiefer S., Meinke S., Emmerichs AK., Petermann KK., Timmermann B., Imhof P., Franz A., Loll B., Wahl MC., Preussner M., Heyd F.:
      A Conserved Kinase-Based Body-Temperature Sensor Globally Controls Alternative Splicing and Gene Expression
      In: Molecular Cell 78 (2020), p. 57-69.e4
      ISSN: 1097-2765
      DOI: 10.1016/j.molcel.2020.01.028
    • Helabad MB., Volkenandt S., Imhof P.:
      Molecular Dynamics Simulations of a Chimeric Androgen Receptor Protein (SPARKI) Confirm the Importance of the Dimerization Domain on DNA Binding Specificity
      In: Frontiers in Bioscience 7 (2020), Article No.: ARTN 4
      ISSN: 1093-9946
      DOI: 10.3389/fmolb.2020.00004
    • Reidelbach M., Imhof P.:
      Proton transfer in the D-channel of cytochrome c oxidase modeled by a transition network approach
      In: Biochimica Et Biophysica Acta-General Subjects 1864 (2020), Article No.: 129614
      ISSN: 0304-4165
      DOI: 10.1016/j.bbagen.2020.129614
    • Robalo JR., Mendes De Oliveira D., Imhof P., Ben-Amotz D., Vila Verde A.:
      Quantifying how step-wise fluorination tunes local solute hydrophobicity, hydration shell thermodynamics and the quantum mechanical contributions of solute-water interactions
      In: Physical Chemistry Chemical Physics 22 (2020), p. 22997-23008
      ISSN: 1463-9076
      DOI: 10.1039/d0cp04205f

    2019

    • Robalo JR., Streacker LM., De Oliveira DM., Imhof P., Ben-Amotz D., Verde AV.:
      Hydrophobic but Water-Friendly: Favorable Water-Perfluoromethyl Interactions Promote Hydration Shell Defects
      In: Journal of the American Chemical Society 141 (2019)
      ISSN: 1520-5126
      DOI: 10.1021/jacs.9b06862

    2018

    • Batebi H., Dragelj J., Imhof P.:
      Role of AP-endonuclease (Ape1) active site residues in stabilization of the reactant enzyme-DNA complex
      In: Proteins-Structure Function and Bioinformatics 86 (2018), p. 439-453
      ISSN: 0887-3585
      DOI: 10.1002/prot.25460
    • Ghane T., Gorriz RF., Wrzalek S., Volkenandt S., Dalatieh F., Reidelbach M., Imhof P.:
      Hydrogen-Bonded Network and Water Dynamics in the D-channel of Cytochrome c Oxidase
      In: Journal of Membrane Biology 251 (2018), p. 299-314
      ISSN: 0022-2631
      DOI: 10.1007/s00232-018-0019-x
    • Hassan I., Donati L., Stensitzki T., Keller BG., Heyne K., Imhof P.:
      The vibrational spectrum of the hydrated alanine-leucine peptide in the amide region from IR experiments and first principles calculations
      In: Chemical Physics Letters 698 (2018), p. 227-233
      ISSN: 0009-2614
      DOI: 10.1016/j.cplett.2018.03.026
    • Kanaan N., Imhof P.:
      Interactions of the DNA Repair Enzyme Human Thymine DNA Glycosylase with Cognate and Noncognate DNA
      In: Biochemistry 57 (2018), p. 5654-5665
      ISSN: 0006-2960
      DOI: 10.1021/acs.biochem.8b00409
    • Krachtus D., Smith JC., Imhof P.:
      Quantum mechanical/molecular mechanical analysis of the catalytic mechanism of phosphoserine phosphatase
      In: Molecules 23 (2018), Article No.: 3342
      ISSN: 1420-3049
      DOI: 10.3390/molecules23123342
    • Reidelbach M., Weber M., Imhof P.:
      Prediction of perturbed proton transfer networks
      In: PLoS ONE 13 (2018), Article No.: e0207718
      ISSN: 1932-6203
      DOI: 10.1371/journal.pone.0207718

    2017

    • Helabad MB., Ghane T., Reidelbach M., Woelke AL., Knapp EW., Imhof P.:
      Protonation-State-Dependent Communication in Cytochrome c Oxidase
      In: Biophysical Journal 113 (2017), p. 817-828
      ISSN: 0006-3495
      DOI: 10.1016/j.bpj.2017.07.005
    • Helabad MB., Ghane T., Reidelbach M., Woelke AL., Knapp EW., Imhof P.:
      Retraction Notice to: Protonation State-Dependent Communication in Cytochrome c Oxidase
      In: Biophysical Journal 113 (2017), p. 223-
      ISSN: 0006-3495
      DOI: 10.1016/j.bpj.2017.06.036

    2016

    • Batebi H., Imhof P.:
      Phosphodiester hydrolysis computed for cluster models of enzymatic active sites
      In: Theoretical Chemistry Accounts 135 (2016), Article No.: 262
      ISSN: 1432-881X
      DOI: 10.1007/s00214-016-2020-8
    • Imhof P.:
      A Networks Approach to Modeling Enzymatic Reactions
      In: Methods in Enzymology, Academic Press Inc., 2016, p. 249-271 (Methods in Enzymology, Vol.578)
      DOI: 10.1016/bs.mie.2016.05.025
    • Reidelbach M., Betz F., Maeusle RM., Imhof P.:
      Proton transfer pathways in an aspartate-water cluster sampled by a network of discrete states
      In: Chemical Physics Letters 659 (2016), p. 169-175
      ISSN: 0009-2614
      DOI: 10.1016/j.cplett.2016.07.021
    • Schoene S., Jurk M., Helabad MB., Dror I., Lebars I., Kieffer B., Imhof P., Rohs R., Vingron M., Thomas-Chollier M., Meijsing SH.:
      Sequences flanking the core-binding site modulate glucocorticoid receptor structure and activity
      In: Nature Communications 7 (2016), Article No.: 12621
      ISSN: 2041-1723
      DOI: 10.1038/ncomms12621

    2015

    • Kanaan N., Crehuet R., Imhof P.:
      Mechanism of the Glycosidic Bond Cleavage of Mismatched Thymine in Human Thymine DNA Glycosylase Revealed by Classical Molecular Dynamics and Quantum Mechanical/Molecular Mechanical Calculations
      In: Journal of Physical Chemistry B 119 (2015), p. 12365-12380
      ISSN: 1520-6106
      DOI: 10.1021/acs.jpcb.5b05496

    2014

    • Helabad MB., Kanaan N., Imhof P.:
      Base flip in DNA studied by molecular dynamics simulations of differently-oxidized forms of methyl-cytosine
      In: International Journal of Molecular Sciences 15 (2014), p. 11799-11816
      ISSN: 1422-0067
      DOI: 10.3390/ijms150711799
    • Ivchenko O., Bachert P., Imhof P.:
      Umbrella sampling of proton transfer in a creatine-water system
      In: Chemical Physics Letters 600 (2014), p. 51-55
      ISSN: 0009-2614
      DOI: 10.1016/j.cplett.2014.03.045
    • Ivchenko O., Whittleston CS., Carr JM., Imhof P., Goerke S., Bachert P., Wales DJ.:
      Proton transfer pathways, energy landscape, and kinetics in creatine-water systems
      In: Journal of Physical Chemistry B 118 (2014), p. 1969-1975
      ISSN: 1520-6106
      DOI: 10.1021/jp410172k

    2013

    • Imhof P., Zahran M.:
      The Effect of a G:T Mispair on the Dynamics of DNA
      In: PLoS ONE 8 (2013), Article No.: e53305
      ISSN: 1932-6203
      DOI: 10.1371/journal.pone.0053305
    • Vasu K., Nagamalleswari E., Zahran M., Imhof P., Xu SY., Zhu Z., Chan SH., Nagaraja V.:
      Increasing cleavage specificity and activity of restriction endonuclease KpnI
      In: Nucleic Acids Research 41 (2013), p. 9812-9824
      ISSN: 0305-1048
      DOI: 10.1093/nar/gkt734

    2012

    • Berezniak T., Jaeschke A., Smith JC., Imhof P.:
      Stereoselection in the diels-alderase ribozyme: A molecular dynamics study
      In: Journal of Computational Chemistry 33 (2012), p. 1603-1614
      ISSN: 0192-8651
      DOI: 10.1002/jcc.22993
    • Held M., Imhof P., Keller BG., Noe F.:
      Modulation of a ligand's energy landscape and kinetics by the chemical environment
      In: Journal of Physical Chemistry B 116 (2012), p. 13597-13607
      ISSN: 1520-6106
      DOI: 10.1021/jp3006684
    • Imhof P.:
      Computational study of absorption spectra of the photoconvertible fluorescent protein EosFP in different protonation states
      In: Journal of Chemical Theory and Computation 8 (2012), p. 4828-4836
      ISSN: 1549-9618
      DOI: 10.1021/ct300706r

    2011

    • Zahran M., Berezniak T., Imhof P., Smith JC.:
      Role of magnesium ions in DNA recognition by the EcoRV restriction endonuclease
      In: FEBS letters 585 (2011), p. 2739-2743
      ISSN: 1873-3468
      DOI: 10.1016/j.febslet.2011.07.036

    2010

    • Berezniak T., Zahran M., Imhof P., Jaeschke A., Smith JC.:
      Magnesium-dependent active-site conformational selection in the Diels-Alderase ribozyme
      In: Journal of the American Chemical Society 132 (2010), p. 12587-12596
      ISSN: 1520-5126
      DOI: 10.1021/ja101370e
    • Zahran M., Daidone I., Smith JC., Imhof P.:
      Mechanism of DNA recognition by the restriction enzyme EcoRV
      In: Journal of Molecular Biology 401 (2010), p. 415-432
      ISSN: 0022-2836
      DOI: 10.1016/j.jmb.2010.06.026

    2009

    • Imhof P., Fischer S., Smith JC.:
      Catalytic mechanism of DNA backbone cleavage by the restriction enzyme EcoRV: A quantum mechanical/molecular mechanical analysis
      In: Biochemistry 48 (2009), p. 9061-9075
      ISSN: 0006-2960
      DOI: 10.1021/bi900585m

     

     

     

     

    [48] Bagherpoor Helabad, M., Volkenandt, S., and Imhof, P. Molecular Dynamics Simulations of a Chimeric Androgen Receptor Protein (SPARKI) Confirm the Importance of the Dimerization Domain on DNA Binding Specificity Frontiers in Molecular Bioscience 7 (2020) 4

    [44] Kanaan, N. and Imhof, P. Interactions of the DNA Repair Enzyme Human Thymine DNA Glycosylase with cognate and non-cognate DNA Biochemistry 57 (2018) 5654–5665

    [42] Ghane, T., Gorriz, R.F., Wrzalek, S., Volkenandt, S., Delatieh, F. Reidelbach, M., and Imhof, P. Hydrogen-Bonded Network and Water Dynamics in the D-channel of Cytochrome c Oxidase The Journal of Membrane Biology 251 (2018), 299-314

    [41] Batebi, H., Dragelj, J. and Imhof, P. Role of AP-endonuclease (Ape1) active site residues in stabilization of the reactant enzyme-DNA comples Proteins:Structure, Function, and Bioinformatics 86 (2018) 439-453

    [25] Parks, J. M., Imhof, P. and Smith, J. C. Modelling Enzyme Catalysis by Computer Simulations Istvan T. Horvath (ed.), Encyclopedia of Catalysis, John Wiley & Sons Ltd.

    [21] Zahran, M., Imhof, P., and Smith, J. C. Sequence specific DNA recognition by EcoRV in Hansmann, U. H., Meinke, J. H., Mohanty, S., Nadler, W., and Zimmermann, O. (eds.), From Computational Biophysics to Systems Biology 2008 (CBSB08), Jülich, vol. 40, (2008) pp. 417–420, Proceedings, NIC Series Juelich

    [20] Imhof, P., Noé, F., Fischer, S., and Smith, J. C. AM1/d parameters for magnesium in metalloenzymes J. Chem. Theory Comput., 2 (2006) 1050–1056

    [19] Jagoda, M., Warzeska, S., Pritzkow, H., Wadepohl, H., Imhof, P., Smith, J. C., and Krämer, R. Catalytic transesterification of dialkyl phosphates by a bioinspired dicopper(II) macrocyclic complex J. Am. Chem. Soc, 127 (2005) 15061–15070

    [18] Imhof, P., Fischer, S., Krämer, R., and Smith, J. C. Density functional theory analysis of dimethylphosphate hydrolysis: effect of solvation and nucleophile variation J. Mol. Struct. (Theochem), 713 (2005) 1–5

    [17] Imhof, P., Krügler, D., Brause, R., and Kleinermanns, K. Geometry change of simple aromatics upon electronic excitation obtained from Franck-Condon fits of dispersed fluorescence spectra J. Chem. Phys., 121 (2004) 2598–2610

    [16] Bühl, M., Schurhammer, R., and Imhof, P. Peroxovanadate imidazole complexes as catalysts for olefin epoxidation: Density functional study of dynamics, 51V NMR chemical shifts, and mechanism J. Am. Chem. Soc., 126 (2004) 3310–3320

    [15] Bühl, M., Imhof, P., and Repisky, M. Rovibrational corrections to transition metal NMR shielding constants Chem Phys Chem, 5 (2004) 410–414

    [14] Spangenberg, D., Imhof, P., and Kleinermanns, K. The S1 state geometry of phenol determined by simultaneous Franck Condon and rotational constants fits Phys. Chem. Chem. Phys., 5 (2003) 2505–2514

    [13] Imhof, P., Brause, R., and Kleinermanns, K. Determination of ground state vibrational frequencies of jet-cooled resorcinol by means of dispersed fluorescence spectroscopy and ab Initio calculations J. Mol. Spec., 201 (2002) 65–70

    [12] Imhof, P. and Kleinermanns, K. Dispersed fluorescence spectroscopy of pchlorophenol Phys. Chem. Chem. Phys., 4 (2002) 264–170

    [11] Nir, E., Janzen, C., Imhof, P., Kleinermanns, K., and de Vries, M. S. Pairing of the nucleobases guanine and cytosine in the gas phase studied by IR–UV doubleresonance spectroscopy and ab initio calculations Phys. Chem. Chem. Phys., 4 (2002) 732–739

    [10] Nir, E., Janzen, C., Imhof, P., Kleinermanns, K., and de Vries, M. S. Pairing of the nucleobase guanine studied by IR–UV double-resonance spectroscopy and ab initio calculations Phys. Chem. Chem. Phys., 4 (2002) 740–750.

    [9] Nir, E., Janzen, C., Imhof, P., Kleinermanns, K., and de Vries, M. S. Guanine tautomerism revealed by UV–UV and IR–UV hole burning spectroscopy J. Chem. Phys., 115 (2001) 4604–4611

    [8] Imhof, P. and Kleinermanns, K. Dispersed fluorescence spectra and ab initio calculations of o-Cyanophenol J. Phys. Chem. A, 105 (2001) 8922–8925

    [7] Imhof, P. and Kleinermanns, K. Dispersed fluorescence spectra of chlorobenzene Chem. Phys., 270 (2001) 227–236

    [6] Roth, W., Imhof, P., and Kleinermanns, K. Laser induced dispersed fluorescence spectroscopy and ab initio calculations of p-cyanophenol Phys. Chem. Chem. Phys., 3 (2001) 1806

    [5] Nir, E., Imhof, P., Kleinermanns, K., and deVries, M. S. REMPI spectroscopy of laser desorbed guanosines J. Am. Chem. Soc., 122 (2000) 8091–809

    [4] Roth, W., Imhof, P., Gerhards, M., Schumm, S., and Kleinermanns, K. Reassignment of ground and first excited state vibrations in phenol Chem. Phys., 252 (2000) 247–256

    [3] Spangenberg, D., Imhof, P., Roth, W., Janzen, C., and Kleinermanns, K. Phenol-(ethanol)1 isomers studied by double-resonance spectroscopy and ab initio calculations J. Phys. Chem.A, 103 (1999) 5918–5924

    [2] Imhof, P., Roth, W., Janzen, C., Spangenberg, D., and Kleinermanns, K. Hydrogen-bonded phenol-acid clusters studied by vibrational resolved laser spectroscopy and ab initio calculations – I. Formic acid Chem. Phys., 242 (1999) 141–151

    [1] Imhof, P., Roth, W., Janzen, C., Spangenberg, D., and Kleinermanns, K. Hydrogen-bonded phenol-acid clusters studied by vibrational resolved laser spectroscopy and ab initio calculations – II. Acetic acid Chem. Phys., 242 (1999) 153–159

    Friedrich Alexander University Erlangen-Nürnberg
    Department of Chemistry and Pharmacy

    Nikolaus-Fiebiger-Str. 10
    91058 Erlangen
    Germany
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