Sybille Krauß (Giulia Rossetti, G Rossetti, Gulia Rossetti)

Scopus Author ID ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 35

Top Topics

Molecular Dynamics

Respiratory Syndrome Coronavirus

Protein Protein

Top Venues

Journal of chemical information and modeling

Molecules (Basel, Switzerland)

International journal of molecular sciences

This page only lists publications with an associated author ORCID identifier.

Publications

Simone Albani, Elisa Costanzi, Gia Linh Hoang, Maria Kuzikov, Marcus Frings, Narjes Ansari, Nicola Demitri, Toan The Nguyen, Valerio Rizzi, Jörg B Schulz, Carsten Bolm, Andrea Zaliani, Paolo Carloni, Paola Storici, Sybille Krauß
Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. Journal of chemical information and modeling (2023)
Mirko Paulikat, GiovanniMaria Piccini, Emiliano Ippoliti, Sybille Krauß, Fabio Arnesano, Paolo Carloni
Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail. Journal of chemical information and modeling (2023)
Ke Zuo, Riccardo Capelli, Sybille Krauß, Rachel Nechushtai, Paolo Carloni
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET. Journal of chemical information and modeling 63 (2) (2023)
Ke Zuo, Riccardo Capelli, Sybille Krauß, Rachel Nechushtai, Paolo Carloni
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET. Journal of chemical information and modeling 63 (2) (2023)
Jonas Goßen, Rui Pedro Ribeiro, Dirk Bier, Johannes Ermert, Paolo Carloni, Alejandro Giorgetti, Sybille Krauß
AI-based identification of therapeutic agents targeting GPCRs: introducing ligand type classifiers and systems biology. Chemical science 14 (32) (2023)
Ke Zuo, Riccardo Capelli, Sybille Krauß, Rachel Nechushtai, Paolo Carloni
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET. Journal of chemical information and modeling 63 (2) (2023)
Ke Zuo, Riccardo Capelli, Sybille Krauß, Rachel Nechushtai, Paolo Carloni
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET. Journal of chemical information and modeling 63 (2) (2023)
Emile de Bruyn, Anton Emil Dorn, Olav Zimmermann, Sybille Krauß
SPEADI: Accelerated Analysis of IDP-Ion Interactions from MD-Trajectories. Biology 12 (4) (2023)
Emile de Bruyn, Anton Emil Dorn, Olav Zimmermann, Sybille Krauß
SPEADI: Accelerated Analysis of IDP-Ion Interactions from MD-Trajectories. Biology 12 (4) (2023)
Ke Zuo, Riccardo Capelli, Sybille Krauß, Rachel Nechushtai, Paolo Carloni
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET. Journal of chemical information and modeling (2023)
Benjamin Philipp Joseph, Verena Weber, Lisa Knüpfer, Alejandro Giorgetti, Mercedes Alfonso-Prieto, Sybille Krauß, Paolo Carloni, Sybille Krauß
Low Molecular Weight Inhibitors Targeting the RNA-Binding Protein HuR. International journal of molecular sciences 24 (17) (2023)
Henri-Baptiste Marjault, Ola Karmi, Ke Zuo, Dorit Michaeli, Yael Eisenberg-Domovich, Sybille Krauß, Benoit de Chassey, Jacky Vonderscher, Ioav Cabantchik, Paolo Carloni, Ron Mittler, Oded Livnah, Eric Meldrum, Rachel Nechushtai
An anti-diabetic drug targets NEET (CISD) proteins through destabilization of their [2Fe-2S] clusters. Communications biology 5 (1) (2022)
Lisbeth R Kjølbye, Gilberto P Pereira, Alessio Bartocci, Martina Pannuzzo, Simone Albani, Alessandro Marchetto, Brian Jiménez-García, Juliette Martin, Sybille Krauß, Marco Cecchini, Sangwook Wu, Luca Monticelli, Paulo Cesar Telles de Souza
Towards design of drugs and delivery systems with the Martini coarse-grained model. QRB discovery 3 (2022)
Mirko Paulikat, Daniele Vitone, Florian Karl Schackert, Nils Schuth, Alessandra Barbanente, GiovanniMaria Piccini, Emiliano Ippoliti, Sybille Krauß, Adam H Clark, Maarten Nachtegaal, Michael Haumann, Holger Dau, Paolo Carloni, Silvano Geremia, Rita De Zorzi, Liliana Quintanar, Fabio Arnesano
Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes. Journal of chemical information and modeling (2022)
Oscar Palomino-Hernandez, Carlo Santambrogio, Sybille Krauß, Claudio O Fernandez, Rita Grandori, Paolo Carloni
Molecular Dynamics-Assisted Interpretation of Experimentally Determined Intrinsically Disordered Protein Conformational Components: The Case of Human α-Synuclein. The journal of physical chemistry. B 126 (20) (2022)
Maria Kuzikov, Elisa Costanzi, Jeanette Reinshagen, Francesca Esposito, Laura Vangeel, Markus Wolf, Bernhard Ellinger, Carsten Claussen, Gerd Geisslinger, Angela Corona, Daniela Iaconis, Carmine Talarico, Candida Manelfi, Rolando Cannalire, Sybille Krauß, Jonas Gossen, Simone Albani, Francesco Musiani, Katja Herzog, Yang Ye, Barbara Giabbai, Nicola Demitri, Dirk Jochmans, Steven De Jonghe, Jasper Rymenants, Vincenzo Summa, Enzo Tramontano, Andrea R Beccari, Pieter Leyssen, Paola Storici, Johan Neyts, Philip Gribbon, Andrea Zaliani
Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen. ACS pharmacology & translational science 4 (3) (2021)
Elisa Costanzi, Maria Kuzikov, Francesca Esposito, Simone Albani, Nicola Demitri, Barbara Giabbai, Marianna Camasta, Enzo Tramontano, Sybille Krauß, Andrea Zaliani, Paola Storici
Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. International journal of molecular sciences 22 (21) (2021)
Patricia Korn, Arno Classen, Sudarshan Murthy, Riccardo Guareschi, Mirko M Maksimainen, Barbara E Lippok, Albert Galera-Prat, Sven T Sowa, Catharina Voigt, Sybille Krauß, Lari Lehtiö, Carsten Bolm, Bernhard Lüscher
Evaluation of 3- and 4-Phenoxybenzamides as Selective Inhibitors of the Mono-ADP-Ribosyltransferase PARP10. ChemistryOpen 10 (10) (2021)
Daria V Berdnikova, Paolo Carloni, Sybille Krauß, Giulia Rossetti
Role and Perspective of Molecular Simulation-Based Investigation of RNA-Ligand Interaction: From Small Molecules and Peptides to Photoswitchable RNA Binding. Molecules (Basel, Switzerland) 26 (11) (2021)
Giulia D'Arrigo, Eleonora Gianquinto, Sybille Krauß, Gabriele Cruciani, Stefano Lorenzetti, Francesca Spyrakis
Binding of Androgen- and Estrogen-Like Flavonoids to Their Cognate (Non)Nuclear Receptors: A Comparison by Computational Prediction. Molecules (Basel, Switzerland) 26 (6) (2021)
Lilia Leisle, Michael Margreiter, Audrey Ortega-Ramírez, Elinor Cleuvers, Michèle Bachmann, Sybille Krauß, Stefan Gründer
Dynorphin Neuropeptides Decrease Apparent Proton Affinity of ASIC1a by Occluding the Acidic Pocket. Journal of medicinal chemistry 64 (18) (2021)
Hien T T Lai, Alejandro Giorgetti, Sybille Krauß, Toan The Nguyen, Paolo Carloni, Agata Kranjc
The Interplay of Cholesterol and Ligand Binding in hTSPO from Classical Molecular Dynamics Simulations. Molecules (Basel, Switzerland) 26 (5) (2021)
Candida Manelfi, Jonas Gossen, Silvia Gervasoni, Carmine Talarico, Simone Albani, Benjamin Joseph Philipp, Francesco Musiani, Vistoli Giulio, Sybille Krauß, Andrea Rosario Beccari, Alessandro Pedretti
Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease. Molecules (Basel, Switzerland) 26 (4) (2021)
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Sybille Krauß
Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein-Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors. Journal of chemical theory and computation (2021)
Jonas Goßen, Simone Albani, Anton Hanke, Benjamin P Joseph, Cathrine Bergh, Maria Kuzikov, Elisa Costanzi, Candida Manelfi, Paola Storici, Philip Gribbon, Andrea R Beccari, Carmine Talarico, Francesca Spyrakis, Erik Lindahl, Andrea Zaliani, Paolo Carloni, Rebecca C Wade, Francesco Musiani, Daria B Kokh, Sybille Krauß
A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics. ACS pharmacology & translational science 4 (3) (2021)
Zeineb Si Chaib, Alessandro Marchetto, Klevia Dishnica, Paolo Carloni, Alejandro Giorgetti, Sybille Krauß
Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study. Molecules (Basel, Switzerland) 25 (18) (2020)
Alessandro Marchetto, Zeineb Si Chaib, Carlo Alberto Rossi, Rui Ribeiro, Sergio Pantano, Sybille Krauß, Alejandro Giorgetti
CGMD Platform: Integrated Web Servers for the Preparation, Running, and Analysis of Coarse-Grained Molecular Dynamics Simulations. Molecules (Basel, Switzerland) 25 (24) (2020)
Oscar Palomino-Hernandez, Fiamma A Buratti, Pamela S Sacco, Sybille Krauß, Paolo Carloni, Claudio O Fernandez
Role of Tyr-39 for the Structural Features of α-Synuclein and for the Interaction with a Strong Modulator of Its Amyloid Assembly. International journal of molecular sciences 21 (14) (2020)
Sybille Krauß, Achim Kless, Luhua Lai, Tiago F Outeiro, Paolo Carloni
Investigating targets for neuropharmacological intervention by molecular dynamics simulations. Biochemical Society transactions 47 (3) (2019)
Ruyin Cao, Alejandro Giorgetti, Andreas Bauer, Johannes Ermert, Sybille Krauß, Paolo Carloni
Role of Extracellular Loops and Membrane Lipids for Ligand Recognition in the Neuronal Adenosine Receptor Type 2A: An Enhanced Sampling Simulation Study. Molecules (Basel, Switzerland) 23 (10) (2018)
Frank Matthes, Serena Massari, Anna Bochicchio, Kenji Schorpp, Judith Schilling, Stephanie Weber, Nina Offermann, Jenny Desantis, Erich Wanker, Paolo Carloni, Kamyar Hadian, Oriana Tabarrini, Sybille Krauß, Sybille Krauss
Reducing Mutant Huntingtin Protein Expression in Living Cells by a Newly Identified RNA CAG Binder. ACS chemical neuroscience 9 (6) (2018)
Carolina Sánchez-López, Sybille Krauß, Liliana Quintanar, Paolo Carloni
Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions. International journal of molecular sciences 20 (1) (2018)
Juan Zeng, Riccardo Guareschi, Mangesh Damre, Ruyin Cao, Achim Kless, Johannes Ermert, Andreas Bauer, Alejandro Giorgetti, Paolo Carloni, Sybille Krauß
Structural Prediction of the Dimeric Form of the Mammalian Translocator Membrane Protein TSPO: A Key Target for Brain Diagnostics. International journal of molecular sciences 19 (9) (2018)
L Maggi, Paolo Carloni, Sybille Krauß
Vibrational Energy in Proteins Correlates with Topology. The journal of physical chemistry letters 9 (22) (2018)
Luca Pesce, Vania Calandrini, Henri-Baptiste Marjault, Colin H Lipper, Sybille Krauß, Ron Mittler, Patricia Ann Jennings, Andreas Bauer, Rachel Nechushtai, Paolo Carloni
Molecular Dynamics Simulations of the [2Fe-2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release. The journal of physical chemistry. B 121 (47) (2017)