Modellierung biomolekularer Systeme

Publikationen

2021

Kruse, Fabian; Nguyen, Anh Duc; Dragelj, Jovan; Heberle, Joachim; Hildebrandt, Peter; Mroginski, Maria Andrea; Weidinger, Inez M.
A Resonance Raman Marker Band Characterizes the Slow and Fast Form of Cytochrome c Oxidase
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143 (7) :2769-2776
2021
ISSN: 0002-7863
Kraskov, Anastasia; Sass, Johannes; Nguyen, Anh Duc; Hoang, Tu Oanh; Buhrke, David; Katz, Sagie; Michael, Norbert; Kozuch, Jacek; Zebger, Ingo; Siebert, Friedrich; Scheerer, Patrick; Mroginski, Maria Andrea; Budisa, Nediljko; Hildebrandt, Peter
Local Electric Field Changes during the Photoconversion of the Bathy Phytochrome Agp2
Biochemistry :null
2021
Theiß, Maximilian; Grupe, Merten; Lamparter, Tilman; Mroginski, Maria Andrea; Diller, Rolf
Ultrafast proton release reaction and primary photochemistry of phycocyanobilin in solution observed with fs-time-resolved mid-IR and UV/Vis spectroscopy
Photochemical & Photobiological Sciences, 20 (6) :715–732
2021
ISSN: 1474-9092
Hontani, Yusaku; Baloban, Mikhail; Escobar, Francisco Velazquez; Jansen, Swetta A.; Shcherbakova, Daria M.; Weissenborn, Jorn; Kloz, Miroslav; Mroginski, Maria Andrea; Verkhusha, Vladislav V.; Kennis, John T. M.
Real-time observation of tetrapyrrole binding to an engineered bacterial phytochrome
COMMUNICATIONS CHEMISTRY, 4 (1)
2021
ISSN: 2399-3669
Dragelj, Jovan; Mroginski, Maria Andrea; Knapp, Ernst Walter
Beating Heart of Cytochrome c Oxidase: The Shared Proton of Heme a3 Propionates
The Journal of Physical Chemistry B, 125 (34) :9668-9677
2021
Dragelj, Jovan; Mroginski, Maria Andrea; Ebrahimi, Kourosh H.
Hidden in Plain Sight: Natural Products of Commensal Microbiota as an Environmental Selection Pressure for the Rise of New Variants of SARS-CoV-2
ChemBioChem, n/a (n/a)
2021
Elghobashi-Meinhardt, Nadia; Tombolelli, Daria; Mroginski, Maria Andrea
Electronic and Structural Properties of the Double Cubane Iron-Sulfur Cluster
CATALYSTS, 11 (2)
2021
Mroginski, Maria-Andrea; Adam, Suliman; Amoyal, Gil S.; Barnoy, Avishai; Bondar, Ana-Nicoleta; Borin, Veniamin A.; Church, Jonathan R.; Domratcheva, Tatiana; Ensing, Bernd; Fanelli, Francesca; Ferré, Nicolas; Filiba, Ofer; Pedraza-González, Laura; González, Ronald; González-Espinoza, Cristina E.; Kar, Rajiv K.; Kemmler, Lukas; Kim, Seung Soo; Kongsted, Jacob; Krylov, Anna I.; Lahav, Yigal; Lazaratos, Michalis; NasserEddin, Qays; Navizet, Isabelle; Nemukhin, Alexander; Olivucci, Massimo; Olsen, Jógvan Magnus Haugaard; Alba Ortíz, Alberto; Pieri, Elisa; Rao, Aditya G.; Rhee, Young Min; Ricardi, Niccolò; Sen, Saumik; Solov'yov, Ilia A.; De Vico, Luca; Wesolowski, Tomasz A.; Wiebeler, Christian; Yang, Xuchun; Schapiro, Igor
Frontiers in Multiscale Modeling of Photoreceptor Proteins
Photochemistry and Photobiology, 97 (2) :243-269
2021

2020

Kruse, Fabian; Nguyen, Anh Duc; Dragelj, Jovan; Schlesinger, Ramona; Heberle, Joachim; Mroginski, Maria Andrea; Weidinger, Inez M.
Characterisation of the Cyanate Inhibited State of Cytochrome c Oxidase (vol 10, 3863, 2020)
SCIENTIFIC REPORTS, 10 (1)
2020
ISSN: 2045-2322
Battocchio, Giovanni; González, Ronald; Rao, Aditya G.; Schapiro, Igor; Mroginski, Maria Andrea
Dynamic Properties of the Photosensory Domain of Deinococcus radiodurans Bacteriophytochrome
JOURNAL OF PHYSICAL CHEMISTRY B, 124 (9) :1740-1750
2020
ISSN: 1520-6106
Kraskov, Anastasia; Nguyen, Anh Duc; Goerling, Jan; Buhrke, David; Escobar, Francisco Velazquez; Lopez, Maria Fernandez; Michael, Norbert; Sauthof, Luisa; Schmidt, Andrea; Piwowarski, Patrick; Yang, Yang; Stensitzki, Till; Adam, Suliman; Bartl, Franz; Schapiro, Igor; Heyne, Karsten; Siebert, Friedrich; Scheerer, Patrick; Mroginski, Maria Andrea; Hildebrandt, Peter
Intramolecular Proton Transfer Controls Protein Structural Changes in Phytochrome
BIOCHEMISTRY, 59 (9) :1023-1037
2020
ISSN: 0006-2960
Moubarak, Samah; Elghobashi-Meinhardt, N.; Tombolelli, Dania; Mroginski, Maria Andrea
Probing the Structure of [NiFeSe] Hydrogenase with QM/MM Computations
APPLIED SCIENCES-BASEL, 10 (3)
2020
Elghobashi-Meinhardt, Nadia; Tombolelli, Daria; Mroginski, Maria-Andrea
QM/MM computations reveal details of the acetyl-CoA synthase catalytic center
BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS, 1864 (7)
2020
ISSN: 0304-4165
Buhrke, David; Battocchio, Giovanni; Wilkening, Svea Kristina; Blain-Hartung, Matthew; Baumann, Tobias; Schmitt, Franz-Josef; Friedrich, Thomas; Mroginski, Maria-Andre; Hildebrandt, Peter
Red, Orange, Green: Light- and Temperature-Dependent Color Tuning in a Cyanobacteriochrome
BIOCHEMISTRY, 59 (4) :509-519
2020
ISSN: 0006-2960
Escobar, Francisco Velazquez; Kneip, Christa; Michael, Norbert; Hildebrandt, Thomas; Tavraz, Neslihan; Gaertner, Wolfgang; Hughes, Jon; Friedrich, Thomas; Scheerer, Patrick; Mroginski, Maria Andrea; Hildebrandt, Peter
The Lumi-R Intermediates of Prototypical Phytochromes
JOURNAL OF PHYSICAL CHEMISTRY B, 124 (20) :4044-4055
2020
ISSN: 1520-6106

2019

Tombolelli, Dania; Mroginski, Maria Andrea
Proton Transfer Pathways between Active Sites and Proximal Clusters in the Membrane-Bound [NiFe] Hydrogenase
JOURNAL OF PHYSICAL CHEMISTRY B, 123 (16) :3409-3420
2019
ISSN: 1520-6106
Catalina, Alejandra de Miguel; Forbrig, Enrico; Kozuch, Jacek; Nehls, Christian; Paulowski, Laura; Gutsmann, Thomas; Hildebrandt, Peter; Mroginski, Maria Andrea
The C-Terminal VPRTES Tail of LL-37 Influences the Mode of Attachment to a Lipid Bilayer and Antimicrobial Activity
BIOCHEMISTRY, 58 (19) :2447-2462
2019
ISSN: 0006-2960
Mohamed-Raseek, Nishya; Duan, H. Diessel; Hildebrandt, Peter; Mroginski, Maria Andrea; Miller, Anne-Frances
Spectroscopic, thermodynamic and computational evidence of the locations of the FADs in the nitrogen fixation-associated electron transfer flavoprotein
CHEMICAL SCIENCE, 10 (33) :7762-7772
2019
ISSN: 2041-6520
Lopez, Maria Fernandez; Nguyen, Anh Duc; Escobar, Francisco Velazquez; González, Ronald; Michael, Norbert; Nogacz, Żaneta; Piwowarski, Patrick; Bartl, Franz; Siebert, Friedrich; Heise, Inge; Scheerer, Patrick; Gaertner, Wolfgang; Mroginski, Maria Andrea; Hildebrandt, Peter
Role of the Propionic Side Chains for the Photoconversion of Bacterial Phytochromes
BIOCHEMISTRY, 58 (33) :3504-3519
2019
ISSN: 0006-2960
Chrysochos, Nicolas; Ahmadi, Mohsen; Wahlefeld, Stefan; Rippers, Yvonne; Zebger, Ingo; Mroginski, Maria Andrea; Schulzke, Carola
Comparison of molybdenum and rhenium oxo bis-pyrazine-dithiolene complexes - in search of an alternative metal centre for molybdenum cofactor models
DALTON TRANSACTIONS, 48 (8) :2701-2714
2019
ISSN: 1477-9226
Caterino, Marco; Herrmann, Mona; Merlino, Antonello; Riccardi, Claudia; Montesarchio, Daniela; Mroginski, Maria A.; Musumeci, Domenica; Ruffo, Francesco; Paduano, Luigi; Hildebrandt, Peter; Kozuch, Jacek; Vergara, Alessandro
On the pH-Modulated Ru-Based Prodrug Activation Mechanism
INORGANIC CHEMISTRY, 58 (2) :1216-1223
2019
ISSN: 0020-1669
Altintas, Zeynep; Takiden, Aref; Utesch, Tillmann; Mroginski, Maria A.; Schmid, Bianca; Scheller, Frieder W.; Suessmuth, Roderich D.
Integrated Approaches Toward High-Affinity Artificial Protein Binders Obtained via Computationally Simulated Epitopes for Protein Recognition
ADVANCED FUNCTIONAL MATERIALS, 29 (15)
2019
ISSN: 1616-301X
González, Ronald; Mroginski, Maria A.
Fully Quantum Chemical Treatment of Chromophore-Protein Interactions in Phytochromes
JOURNAL OF PHYSICAL CHEMISTRY B, 123 (46) :9819-9830
2019
ISSN: 1520-6106
Raseek, Nishya Mohamed; Duan, H. Diessel; Hildebrandt, Peter; Mroginski, Maria Andrea; Miller, Anne-Frances
Attribution of function to structure: Which FAD plays which role in bifurcating electron transfer flavoproteins? Spectroscopic, thermodynamic, and computational evidence
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 258
2019
ISSN: 0065-7727

2018

[English] Kalms, Jacqueline; Schmidt, Andrea; Frielingsdorf, Stefan; Utesch, Tillmann; Gotthard, Guillaume; Stetten, David; Linden, Peter; Royant, Antoine; Mroginski, Maria Andrea; Carpentier, Philippe; Lenz, Oliver; Scheerer, Patrick
Tracking the route of molecular oxygen in O-2-tolerant membrane-bound [NiFe] hydrogenase
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115 (10) :E2229-E2237
2018
Herausgeber: NATL ACAD SCIENCES
ISSN: 0027-8424

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