Optimal Bond Constraint Topology for Molecular Dynamics Simulations of Cholesterol

por Fábián, Balázs, Thallmair, Sebastian, Hummer, Gerhard
Publicado 2023

Cholesterol Flip-Flop Impacts Domain Registration in Plasma Membrane Models

por Thallmair, Sebastian, Ingólfsson, Helgi I., Marrink, Siewert J.
Publicado 2018

A locally activatable sensor for robust quantification of organellar glutathione

por Emmert, Sarah, Quargnali, Gianluca, Thallmair, Sebastian, Rivera-Fuentes, Pablo
Publicado 2023

Molecular features in complex environment: Cooperative team players during excited state bond cleavage

por Thallmair, Sebastian, Roos, Matthias K., de Vivie-Riedle, Regina
Publicado 2016

Molecular dynamics simulations in photosynthesis

por Liguori, Nicoletta, Croce, Roberta, Marrink, Siewert J., Thallmair, Sebastian
Publicado 2020

An Allosteric Pathway in Copper, Zinc Superoxide Dismutase Unravels the Molecular Mechanism of the G93A Amyotrophic Lateral Sclerosis-Linked Mutation

por Souza, Paulo C. T., Thallmair, Sebastian, Marrink, Siewert J., Mera-Adasme, Raúl
Publicado 2019

Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations

por Thallmair, Sebastian, Javanainen, Matti, Fábián, Balázs, Martinez-Seara, Hector, Marrink, Siewert J.
Publicado 2021

Two cooperative binding sites sensitize PI(4,5)P(2) recognition by the tubby domain

por Thallmair, Veronika, Schultz, Lea, Zhao, Wencai, Marrink, Siewert J., Oliver, Dominik, Thallmair, Sebastian
Publicado 2022

Computational Prediction of ω-Transaminase Specificity by a Combination of Docking and Molecular Dynamics Simulations

por Ramírez-Palacios, Carlos, Wijma, Hein J., Thallmair, Sebastian, Marrink, Siewert J., Janssen, Dick B.
Publicado 2021

Localization of the tubby domain, a PI(4,5)P(2) biosensor, to E-Syt3-rich endoplasmic reticulum–plasma membrane junctions

por Thallmair, Veronika, Schultz, Lea, Evers, Saskia, Jolie, Theresa, Goecke, Christian, Leitner, Michael G., Thallmair, Sebastian, Oliver, Dominik
Publicado 2023

Pitfalls of the Martini Model

por Alessandri, Riccardo, Souza, Paulo C. T., Thallmair, Sebastian, Melo, Manuel N., de Vries, Alex H., Marrink, Siewert J.
Publicado 2019

Capturing Choline–Aromatics Cation−π Interactions in the MARTINI Force Field

por Khan, Hanif M., Souza, Paulo C. T., Thallmair, Sebastian, Barnoud, Jonathan, de Vries, Alex H., Marrink, Siewert J., Reuter, Nathalie
Publicado 2020

Protein–ligand binding with the coarse-grained Martini model

por Souza, Paulo C. T., Thallmair, Sebastian, Conflitti, Paolo, Ramírez-Palacios, Carlos, Alessandri, Riccardo, Raniolo, Stefano, Limongelli, Vittorio, Marrink, Siewert J.
Publicado 2020

Perspective: a stirring role for metabolism in cells

por Losa, José, Leupold, Simeon, Alonso‐Martinez, Diego, Vainikka, Petteri, Thallmair, Sebastian, Tych, Katarzyna M, Marrink, Siewert J, Heinemann, Matthias
Publicado 2022

Unidirectional rotating molecular motors dynamically interact with adsorbed proteins to direct the fate of mesenchymal stem cells

por Zhou, Qihui, Chen, Jiawen, Luan, Yafei, Vainikka, Petteri A., Thallmair, Sebastian, Marrink, Siewert J., Feringa, Ben L., van Rijn, Patrick
Publicado 2020

Hypothesis-Driven, Structure-Based Design in Photopharmacology: The Case of eDHFR Inhibitors

por Kobauri, Piermichele, Galenkamp, Nicole S., Schulte, Albert M., de Vries, Jisk, Simeth, Nadja A., Maglia, Giovanni, Thallmair, Sebastian, Kolarski, Dušan, Szymanski, Wiktor, Feringa, Ben L.
Publicado 2022

Computational Redesign of an ω-Transaminase from Pseudomonas jessenii for Asymmetric Synthesis of Enantiopure Bulky Amines

por Meng, Qinglong, Ramírez-Palacios, Carlos, Capra, Nikolas, Hooghwinkel, Mattijs E., Thallmair, Sebastian, Rozeboom, Henriëtte J., Thunnissen, Andy-Mark W. H., Wijma, Hein J., Marrink, Siewert J., Janssen, Dick B.
Publicado 2021