Publications

2017

The biophysics of a critical phenomenon: colonization and sedimentation of the photosynthetic bacteria Rubrivivax gelatinosus Mariann Kis, Gábor Sipka, Ferhan Ayaydin, Péter Maróti (2017) European Biophysical Journal doi: 10.1007/s00249-017-1236-4

GaudiMM: A modular multi-objective platform for molecular modeling Jaime Rodríguez-Guerra Pedregal, Giuseppe Sciortino, Jordi Gausp, Martí Municoy, Jean-Didier Maréchal (2017) Journal of Computational Chemistry, DOI: 10.1002/jcc.24847

Modulation of coiled-coil dimer stability through surface residues while preserving pairing specificity Igor Drobnak, Helena Gradišar, Ajasja Ljubeti, Estera Merljak & Roman Jerala (2017) Journal of the American Chemical Society, in press

Stoichiometry and kinetics of mercury uptake by photosynthetic bacteria Mariann Kis, Gábor Sipka & Peter Maróti (2017) Photosynthesis Research 132 197-209

X-ray radiation damage to biological macromolecules: further insights Elspeth F Garman & Martin Weik (2017) Journal of Synchrotron Radiation 24 1-6

2016

Bioelectrochemical monitoring of soluble guanylate cyclase inhibition by the natural β-carboline canthin-6-one Antonio Doménech-Carbó, Regina Rodrigo, Jean-Didier Maréchal, Erwan Poupon, Alain Fournet, Bruno Figadère, Gerardo Cebrián-Torrejón (2016) Journal of Molecular Structure e-pub ahead of print DOI: 10.1016/j.molstruc.2016.12.016

A look into the biochemistry of magnetosome biosynthesis in magnetotactic bacteria Shiran Barber-Zucker & Raz Zavirach (2016) ACS Chem. Biol. e-pub ahead of print DOI: 10.1021/acschembio.6b01000

The Environment Shapes the Inner Vestibule of LeuT Azmat Sohail, Kumaresan Jayaraman, Santhoshkannan Venkatesan, Kamil Gotfryd, Markus Daerr, Ulrik Gether, Claus J. Loland, Klaus T. Wanner, Michael Freissmuth, Harald H. Sitte, Walter Sandtner, Thomas Stockner (2016) PLOS Comp. Biol. DOI:10.1371/journal.pcbi.1005197

Ruthenation of Non‐stacked Guanines in DNA G‐Quadruplex Structures: Enhancement of c‐MYC Expression Jéssica Rodríguez, Jesús Mosquera, José R. Couceiro, M. Eugenio Vázquez & José L. Mascareñas (2016) Angewandte Chemie Int. Ed. 128 15844-15847

Coxsackievirus B3 protease 3C: expression, purification, crystallization and preliminary structural insights S. Fili, A. Valmas, M. Christopoulou, M. Spiliopoulou, N. Nikolopoulos, J. Lichière, S. Logotheti, F. Karavassili, E. Rosmaraki, A. Fitch, J. Wright, D. Beckers, T. Degen, G. Nénert, R. Hilgenfeld, N. Papageorgiou, B. Canard, B. Coutard and I. Margiolaki (2016) Acta Cryst. F72 877-884

Self-assembling a,g-cyclic peptides that generate cavities with tunable properties Nuria Rodriguez-Vazquez, Rebeca Garcıa-Fandino, Manuel Amorın and Juan R. Granja (2016) Chem. Sci., 7 183-187.

A designed DNA binding motif that recognizes extended sites and spans two adjacent major grooves Jessica Rodrıguez, Jesus Mosquera, Rebeca Garcıa-Fandino, M. Eugenio Vazquez and Jose L. Mascarenhas (2016) Chem. Sci., 7 3298-3303.

Predicting long term cooperativity and specific modulators of receptor interactions in human transferrin from dynamics within a single micro state Haleh Abdizadeh, Canan Atilgan (2016) Phys. Chem. Chem. Phys18 7916-7926.

Lipid Bilayer Membrane Perturbation by Embedded Nanopores: A Simulation Study Rebeca Garcia-Fandiño, Ángel Piñeiro, Jemma L. Trick, and Mark S. P. Sansom (2016) ACS Nano10  3693–3701.

Membrane transporters studied by EPR spectroscopy: structure determination and elucidation of functional dynamics Anna MullenJenny HallJanika DiegelIsa HassanAdam FeyFraser MacMillan (2016) Biochemical Society Transactions, 44 905-915.

Optimization of the classical method for nucleation and growth of rhombohedral insulin crystals by pH titration and screening  F.V. Hodzhaoglu, M. Conejero-Muriel, I.L. Dimitrov, J.A. Gavin (2016) Bulgarian Chemical Comunications, 48,  A, 29-37.

Nickel-Promoted Recognition of Long DNA Sites by Designed Peptide Derivatives  Jessica Rodrıguez, Jesus Mosquera,  M. Eugenio Vazquez and Jose L. Mascarenhas (2016) Chem. Eur. J., 22, 13474-13477.

Disease-Homologous Mutation in the Cation Diffusion Facilitator Protein MamM Causes Single-Domain Structural Loss and Signifies Its Importance  Shiran Barber-Zucker , René Uebe , Geula Davidov, Yotam Navon, Dror Sherf, Jordan H. Chill, Itamar Kass, Ronit Bitton, Dirk Schüler, Raz Zarivach (2016) Scientific Reports 6 31933.

Rapid Electron Transfer within the III-IV Supercomplex in Corynebacterium glutamicum Simone Graf, Olga Fedotovskaya, Wei-Chun Kao, Carola Hunte, Pia Ädelroth, Michael Bott, Christoph von Ballmoos & Peter Brzezinski (2016) Scientific Reports 6 34098.

Induction and anisotropy of fluorescence of reaction center from photosynthetic bacterium Rhodobacter sphaeroides. Sipka G, Maróti P. (2015) Photosynthesis Research, 127 61-68

2015

Refinement of the Central Steps of Substrate Transport by the Aspartate Transporter GltPh: Elucidating the Role of the Na2 Sodium Binding Site Venkatesan SK, Saha K, Sohail A, Sandtner W, Freissmuth M, Ecker GF, Sitte HH, Stockner TS. (2015) PLOS Computational Biology 11 e1004551

Molecular dynamics simulations for designing biomimetic pores based on internally functionalized self-assembling α,γ-peptide nanotubes. Calvelo M, Vázquez S, García-Fandiño R. (2015) Physical Chemistry Chemical Physics, 17, 28586-28601

Using synchrotrons and XFELs for time-resolved X-ray crystallography and solution scattering experiments on biomolecules. Levantino M, Yorke BA, Monteiro DC, Cammarata M, Pearson AR. (2015) Current Opinion in Structural Biology 35 41-48

Human insulin polymorphism upon ligand binding and pH variation: the case of 4-ethylresorcinol. Fili S, Valmas A, Norrman M, Schluckebier G, Beckers D, Degen T, Wright J, Fitch A, Gozzo F, Giannopoulou AE, Karavassili F, Margiolaki I. (2015) IUCr Journal 2 534-544

Type-II NADH:quinone oxidoreductase from Staphylococcus aureus has two distinct binding sites and is rate limited by quinone reduction. Sena FV, Batista AP, Catarino T, Brito JA, Archer M, Viertler M, Madl T, Eurico J. Cabrita EJ, Pereira MP. (2015) Molecular Microbiology 98 272-288

 Investigating the dynamic nature of the ABC transporters: ABCB1 and MsbA as examples for the potential synergies of MD theory and EPR applications. Stockner T, Mullen A, MacMillan F. (2015) Biochemical Society Transactions 43 1023-1032

Fluorescence-Labeled Bis-benzamidines as Fluorogenic DNA Minor-Groove Binders: Photophysics and Binding Dynamics. Bordello J, Sánchez MI, Vázquez ME, Mascareñas JL, Al-Soufi W, Novo M. (2015) Chemistry- a European Journal 21 1609-1619

Purple non-sulfur photosynthetic bacteria monitor environmental stresses. Kis M, Sipka G, Asztalos E, Rázga Z, Maróti P. (2015) Journal of Photochemistry and Photobiology B: Biology 151 110-117

The rate of second electron transfer to QB in bacterial reaction center of impaired proton delivery shows hydrogen-isotope effect. Maróti A, Wraight CA, Maróti P. Biochimica et Biophysica Acta 1847 223-230

Novel crystalline phase and first-order phase transitions of human insulin complexed with two distinct phenol derivatives. Valmas A, Magiouf K, Fili S, Norrman M, Schluckebier G, Beckers D, Degen T, Wright J, Fitch A, Gozzo F, Giannopoulou AE, Karavassili F, Margiolaki I. (2015) Acta Crystallographica D71 819-828

Protonated Rhodosemiquinone at the QB Binding Site of the M265IT Mutant Reaction Center of Photosynthetic Bacterium Rhodobacter sphaeroides. Maróti A, Wraight CA, Maróti P. (2015) Biochemistry 54 2095-2103

Fluorescence relaxation in intact cells of photosynthetic bacteria: donor and acceptor side limitations of reopening of the reaction center. Asztalos E, Sipka G, Maróti P. (2015) Photosynthetic Research 124 31-44

Stigmatellin Probes the Electrostatic Potential in the QB Site of the Photosynthetic Reaction Center. Gerencsér L, Boros B, Derrien V, Hanson, DK, Wraight CA, Sebban P, Maróti P. (2015) Biophysical Journal 108 379-394

2014

Assembly of photosynthetic apparatus in Rhodobacter sphaeroides as revealed by functional assessments at different growth phases and in synchronized and greening cells. Kis M, Asztalos G, Sipka G, Maróti P. (2014) Photosynthetic Research 122 261-273