Tomáš Kubař (Tomas Kubar)

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 19

Top Topics

Molecular Dynamics

Electron Transfer

Crystal Structure

Top Venues

Physical chemistry chemical physics : PCCP

Journal of chemical theory and computation

The Journal of chemical physics

Communications chemistry

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

Publications

Mayukh Kansari, Fathia Idiris, Hendrik Szurmant, Tomáš Kubař, Alexander Schug
Mechanism of activation and autophosphorylation of a histidine kinase. Communications chemistry 7 (1) (2024)
Mayukh Kansari, Fathia Idiris, Hendrik Szurmant, Tomáš Kubař, Alexander Schug
Mechanism of activation and autophosphorylation of a histidine kinase. Communications chemistry 7 (1) (2024)
Denis Maag, Josua Böser, Henryk A Witek, Ben Hourahine, Marcus Elstner, Tomáš Kubař
Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding. The Journal of chemical physics 158 (12) (2023)
Daniel Timmer, Anders Frederiksen, Daniel C Lünemann, Anitta R Thomas, Jingjing Xu, Rabea Bartölke, Jessica Schmidt, Tomáš Kubař, Antonietta De Sio, Ilia A Solov'yov, Henrik Mouritsen, Christoph Lienau
Tracking the Electron Transfer Cascade in European Robin Cryptochrome 4 Mutants. Journal of the American Chemical Society (2023)
Mayukh Kansari, Lena Eichinger, Tomáš Kubař
Extended-sampling QM/MM simulation of biochemical reactions involving P-N bonds. Physical chemistry chemical physics : PCCP (2023)
Ziwei Pang, Monja Sokolov, Tomáš Kubař, Marcus Elstner
Unravelling the mechanism of glucose binding in a protein-based fluorescence probe: molecular dynamics simulation with a tailor-made charge model. Physical chemistry chemical physics : PCCP 24 (4) (2022)
Claudia L Gómez-Flores, Denis Maag, Mayukh Kansari, Van Quan Vuong, Stephan Irle, Frauke Gräter, Tomáš Kubař, Marcus Elstner
Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology. Journal of chemical theory and computation 18 (2) (2022)
Julian Böser, Tomáš Kubař, Marcus Elstner, Denis Maag
Reduction pathway of glutaredoxin 1 investigated with QM/MM molecular dynamics using a neural network correction. The Journal of chemical physics 157 (15) (2022)
Denis Maag, Marina Putzu, Claudia L Gómez-Flores, Frauke Gräter, Marcus Elstner, Tomáš Kubař
Electrostatic interactions contribute to the control of intramolecular thiol-disulfide isomerization in a protein. Physical chemistry chemical physics : PCCP 23 (46) (2021)
Sayan Maity, Beatrix M Bold, Jigneshkumar Dahyabhai Prajapati, Monja Sokolov, Tomáš Kubař, Marcus Elstner, Ulrich Kleinekathöfer
DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex. The journal of physical chemistry letters 11 (20) (2020)
Weiwei Xie, Daniel Holub, Tomáš Kubař, Marcus Elstner
Performance of Mixed Quantum-Classical Approaches on Modeling the Crossover from Hopping to Bandlike Charge Transport in Organic Semiconductors. Journal of chemical theory and computation 16 (4) (2020)
Jeannine Steinmeyer, Heidi-Kristin Walter, Mathilde A Bichelberger, Violetta Schneider, Tomáš Kubař, Franziska Rönicke, Bettina Olshausen, Karin Nienhaus, Gerd Ulrich Nienhaus, Ute Schepers, Marcus Elstner, Hans-Achim Wagenknecht
"siRNA traffic lights": arabino-configured 2'-anchors for fluorescent dyes are key for dual color readout in cell imaging. Organic & biomolecular chemistry 16 (20) (2019)
Violetta Schneider, Parvesh Wadhwani, Johannes Reichert, Jochen Bürck, Marcus Elstner, Anne S Ulrich, Tomáš Kubař
Tetrameric Charge-Zipper Assembly of the TisB Peptide in Membranes-Computer Simulation and Experiment. The journal of physical chemistry. B 123 (8) (2019)
Stephan L Grage, Sezgin Kara, Andrea Bordessa, Véronique Doan, Fabio Rizzolo, Marina Putzu, Tomáš Kubař, Anna Maria Papini, Grégory Chaume, Thierry Brigaud, Sergii Afonin, Anne S Ulrich
Orthogonal 19 F-Labeling for Solid-State NMR Spectroscopy Reveals the Conformation and Orientation of Short Peptaibols in Membranes. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (17) (2018)
Natacha Gillet, Marcus Elstner, Tomáš Kubař
Coupled-perturbed DFTB-QM/MM metadynamics: Application to proton-coupled electron transfer. The Journal of chemical physics 149 (7) (2018)
Zhenyu Meng, Tomáš Kubař, Yuguang Mu, Fangwei Shao
A Molecular Dynamics-Quantum Mechanics Theoretical Study of DNA-Mediated Charge Transport in Hydrated Ionic Liquids. Journal of chemical theory and computation 14 (5) (2018)
Mario Wolter, Marcus Elstner, Ulrich Kleinekathöfer, Tomáš Kubař
Microsecond Simulation of Electron Transfer in DNA: Bottom-Up Parametrization of an Efficient Electron Transfer Model Based on Atomistic Details. The journal of physical chemistry. B 121 (3) (2017)
Hiroshi C Watanabe, Maximilian Kubillus, Tomáš Kubař, Robert Stach, Boris Mizaikoff, Hiroshi Ishikita
Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method. Physical chemistry chemical physics : PCCP 19 (27) (2017)
Tomáš Kubař, Marcus Elstner, Bogdan Popescu, Ulrich Kleinekathöfer
Polaron Effects on Charge Transport through Molecular Wires: A Multiscale Approach. Journal of chemical theory and computation 13 (1) (2016)