Sebastian Thallmair

Publication Activity (10 Years)

Years Active: 2018-2023
Publications (10 Years): 22

Top Topics

Density Functional Theory

Single Molecule

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

Science advances

The journal of physical chemistry letters

Nature chemistry

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

Publications

Balázs Fábián, Sebastian Thallmair, Gerhard Hummer
Optimal Bond Constraint Topology for Molecular Dynamics Simulations of Cholesterol. Journal of chemical theory and computation (2023)
Veronika Thallmair, Lea Schultz, Saskia Evers, Theresa Jolie, Christian Goecke, Michael G Leitner, Sebastian Thallmair, Dominik Oliver
Localization of the tubby domain, a PI(4,5)P2 biosensor, to E-Syt3-rich ER-PM junctions. Journal of cell science (2023)
Balázs Fábián, Sebastian Thallmair, Gerhard Hummer
Optimal Bond Constraint Topology for Molecular Dynamics Simulations of Cholesterol. Journal of chemical theory and computation 19 (5) (2023)
Luís Borges-Araújo, Ana C Borges-Araújo, Tugba Nur Ozturk, Daniel P Ramirez-Echemendia, Balázs Fábián, Timothy S Carpenter, Sebastian Thallmair, Jonathan Barnoud, Helgi I Ingólfsson, Gerhard Hummer, D Peter Tieleman, Siewert-Jan Marrink, Paulo Cesar Telles de Souza, Manuel N Melo
Martini 3 Coarse-Grained Force Field for Cholesterol. Journal of chemical theory and computation (2023)
Balázs Fábián, Sebastian Thallmair, Gerhard Hummer
Optimal Bond Constraint Topology for Molecular Dynamics Simulations of Cholesterol. Journal of chemical theory and computation 19 (5) (2023)
Sarah Hübner, Gianluca Quargnali, Sebastian Thallmair, Pablo Rivera-Fuentes
A locally activatable sensor for robust quantification of organellar glutathione. Nature chemistry (2023)
Balázs Fábián, Sebastian Thallmair, Gerhard Hummer
Optimal Bond Constraint Topology for Molecular Dynamics Simulations of Cholesterol. Journal of chemical theory and computation 19 (5) (2023)
Veronika Thallmair, Lea Schultz, Wencai Zhao, Siewert-Jan Marrink, Dominik Oliver, Sebastian Thallmair
Two cooperative binding sites sensitize PI(4,5)P 2 recognition by the tubby domain. Science advances 8 (36) (2022)
Balázs Fábián, Sebastian Thallmair, Gerhard Hummer
Small ionic radii limit time step in Martini 3 molecular dynamics simulations. The Journal of chemical physics 157 (3) (2022)
José Losa, Simeon Leupold, Diego Alonso-Martinez, Petteri A Vainikka, Sebastian Thallmair, Katarzyna M Tych, Siewert-Jan Marrink, Matthias Heinemann
Perspective: a stirring role for metabolism in cells. Molecular systems biology 18 (4) (2022)
Piermichele Kobauri, Wiktor Szymanski, Fangyuan Cao, Sebastian Thallmair, Siewert-Jan Marrink, Martin D Witte, Frank J Dekker, Ben L Feringa
Biaryl sulfonamides as cisoid azosteres for photopharmacology. Chemical communications (Cambridge, England) 57 (34) (2021)
Paulo Cesar Telles de Souza, Riccardo Alessandri, Jonathan Barnoud, Sebastian Thallmair, Ignacio Faustino, Fabian Grünewald, Ilias Patmanidis, Haleh Abdizadeh, Bart Marlon Herwig Bruininks, Tsjerk A Wassenaar, Peter C Kroon, Josef Melcr, Vincent Nieto, Valentina Corradi, Hanif M Khan, Jan Domański, Matti Javanainen, Hector Martinez-Seara, Nathalie Reuter, Robert B Best, Ilpo Vattulainen, Luca Monticelli, Xavier Periole, D Peter Tieleman, Alex H de Vries, Siewert J Marrink
Martini 3: a general purpose force field for coarse-grained molecular dynamics. Nature methods 18 (4) (2021)
Sebastian Thallmair, Matti Javanainen, Balázs Fábián, Hector Martinez-Seara, Siewert-Jan Marrink
Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations. The journal of physical chemistry. B 125 (33) (2021)
Carlos J Ramírez-Palacios, Hein J Wijma, Sebastian Thallmair, Siewert-Jan Marrink, Dick B Janssen
Computational Prediction of ω-Transaminase Specificity by a Combination of Docking and Molecular Dynamics Simulations. Journal of chemical information and modeling 61 (11) (2021)
Hanif M Khan, Paulo Cesar Telles de Souza, Sebastian Thallmair, Jonathan Barnoud, Alex H de Vries, Siewert-Jan Marrink, Nathalie Reuter
Capturing Choline-Aromatics Cation-π Interactions in the MARTINI Force Field. Journal of chemical theory and computation 16 (4) (2020)
Paulo Cesar Telles de Souza, Sebastian Thallmair, Paolo Conflitti, Carlos J Ramírez-Palacios, Riccardo Alessandri, Stefano Raniolo, Vittorio Limongelli, Siewert-Jan Marrink
Protein-ligand binding with the coarse-grained Martini model. Nature communications 11 (1) (2020)
Qihui Zhou, Jiawen Chen, Yafei Luan, Petteri A Vainikka, Sebastian Thallmair, Siewert-Jan Marrink, Ben L Feringa, Patrick van Rijn
Unidirectional rotating molecular motors dynamically interact with adsorbed proteins to direct the fate of mesenchymal stem cells. Science advances 6 (5) (2020)
Nicoletta Liguori, Roberta Croce, Siewert-Jan Marrink, Sebastian Thallmair
Molecular dynamics simulations in photosynthesis. Photosynthesis research 144 (2) (2020)
Paulo Cesar Telles de Souza, Sebastian Thallmair, Siewert-Jan Marrink, Raul Mera-Adasme
An Allosteric Pathway in Copper, Zinc Superoxide Dismutase Unravels the Molecular Mechanism of the G93A Amyotrophic Lateral Sclerosis-Linked Mutation. The journal of physical chemistry letters 10 (24) (2019)
Riccardo Alessandri, Paulo Cesar Telles de Souza, Sebastian Thallmair, Manuel N Melo, Alex H de Vries, Siewert-Jan Marrink
Pitfalls of the Martini Model. Journal of chemical theory and computation 15 (10) (2019)
Julius P P Zauleck, Martin T Peschel, Florian Rott, Sebastian Thallmair, Regina de Vivie-Riedle
Ultrafast Reactive Quantum Dynamics Coupled to Classical Solvent Dynamics Using an Ehrenfest Approach. The journal of physical chemistry. A 122 (11) (2018)
Sebastian Thallmair, Helgi I Ingólfsson, Siewert J Marrink
Cholesterol Flip-Flop Impacts Domain Registration in Plasma Membrane Models. The journal of physical chemistry letters 9 (18) (2018)