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Biochemistry|February 4, 2025
Impact of Fluctuations in the Peridinin-Chlorophyll a-Protein on the Energy Transfer: Insights from Classical and QM/MM Molecular Dynamics SimulationsMonja Sokolov, Qiang CuiPhysical Chemistry Chemical Physics : PCCP|January 12, 2022
Unravelling the mechanism of glucose binding in a protein-based fluorescence probe: molecular dynamics simulation with a tailor-made charge modelZiwei Pang, Monja Sokolov, Tomáš Kubař, et al.The Journal of Physical Chemistry. B|March 24, 2025
Exciton Transfer Simulations in a Light-Harvesting 2 Complex Reveal the Transient Delocalization MechanismDavid S Hoffmann, Philipp M Dohmen, Monja Sokolov, et al.Journal of Chemical Theory and Computation|March 10, 2021
Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition EnergiesMonja Sokolov, Beatrix M Bold, Julian J Kranz, et al.The Journal of Physical Chemistry Letters|September 29, 2020
DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting ComplexSayan Maity, Beatrix M Bold, Jigneshkumar Dahyabhai Prajapati, et al.Physical Chemistry Chemical Physics : PCCP|July 9, 2024
Non-adiabatic molecular dynamics simulations provide new insights into the exciton transfer in the Fenna-Matthews-Olson complexMonja Sokolov, David S Hoffmann, Philipp M Dohmen, et al.Physical Chemistry Chemical Physics : PCCP|January 18, 2020
Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexesBeatrix M Bold, Monja Sokolov, Sayan Maity, et al.Physical Chemistry Chemical Physics : PCCP|June 6, 2023
Correction: Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexesBeatrix M Bold, Monja Sokolov, Sayan Maity, et al.Pageof 1