List of works - Tomáš Kubař

"siRNA traffic lights": arabino-configured 2'-anchors for fluorescent dyes are key for dual color readout in cell imaging

scientific article published on 01 May 2018

A Molecular Dynamics-Quantum Mechanics Theoretical Study of DNA-Mediated Charge Transport in Hydrated Ionic Liquids

scientific article published on 04 April 2018

Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology

scientific article published on 03 January 2022

Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.

scientific article published on 30 June 2017

Coarse-grained time-dependent density functional simulation of charge transfer in complex systems: application to hole transfer in DNA.

scientific article published on September 2010

Coupled-perturbed DFTB-QM/MM metadynamics: Application to proton-coupled electron transfer

scientific article published on 01 August 2018

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

scientific article published on 01 March 2020

DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex

scientific article published on 29 September 2020

Microsecond Simulation of Electron Transfer in DNA: Bottom-Up Parametrization of an Efficient Electron Transfer Model Based on Atomistic Details.

scientific article published on 3 January 2017

Molecular Dynamics Investigation of gluazo, a Photo-Switchable Ligand for the Glutamate Receptor GluK2.

scientific article published on 26 August 2015

Nonadiabatic QM/MM simulations of fast charge transfer in Escherichia coli DNA photolyase

scientific article published on 27 July 2011

Orthogonal ¹⁹F-labeling for solid-state NMR reveals the conformation and orientation of short peptaibols in membranes

scientific article

Parametrization of the SCC-DFTB Method for Halogens

scientific article published on 12 June 2013

Performance of Mixed Quantum-Classical Approaches on Modeling the Crossover from Hopping to Bandlike Charge Transport in Organic Semiconductors

scientific article published on 26 March 2020

Polaron Effects on Charge Transport through Molecular Wires: A Multiscale Approach.