Multiscale QM/MM molecular dynamics simulations of the trimeric major light-harvesting complex II.

Vangelis Daskalakis , Ulrich Kleinekathöfer , Marcus Elstner , Sayan Maity
Physical Chemistry Chemical Physics 23 ( 12) 7407 -7417

2021
Time-Dependent Atomistic Simulations of the CP29 Light-Harvesting Complex

Vangelis Daskalakis , Ulrich Kleinekathöfer , Sayan Maity , Pooja Sarngadharan
arXiv: Chemical Physics

2021
DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex.

Sayan Maity , Beatrix M. Bold , Jigneshkumar Dahyabhai Prajapati , Monja Sokolov
Journal of Physical Chemistry Letters 11 ( 20) 8660 -8667

3
2020
Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes.

Beatrix M. Bold , Monja Sokolov , Sayan Maity , Marius Wanko
Physical Chemistry Chemical Physics 22 ( 19) 10500 -10518

8
2020
Structural Basis for Allosteric Regulation in the Major Antenna Trimer of Photosystem II.

Vangelis Daskalakis , Sayan Maity , Cameron Lewis Hart , Taxiarchis Stergiannakos
Journal of Physical Chemistry B 123 ( 45) 9609 -9615

7
2019
Spectral densities and absorption spectra of the core antenna complex CP43 from photosystem II

Pooja Sarngadharan , Sayan Maity , Ulrich Kleinekathöfer
The Journal of Chemical Physics 156 ( 21)

5
2022
Electric Field Susceptibility of Chlorophyll c Leads to Unexpected Excitation Dynamics in the Major Light-Harvesting Complex of Diatoms

Sayan Maity , Vangelis Daskalakis , Thomas LC Jansen , Ulrich Kleinekathöfer
The Journal of Physical Chemistry Letters 15 2499 -2510

2024
Stabilization of Charge-Transfer Excited States in Biological Systems: A Computational Focus on the Special Pair in Photosystem II Reaction Centers

Aaron Forde , Sayan Maity , Victor M Freixas , Sebastian Fernandez-Alberti
The Journal of Physical Chemistry Letters 15 ( 15) 4142 -4150

2024
On a chlorophyll-caroteinoid coupling in LHCII

Sayan Maity , Achim Gelessus , Vangelis Daskalakis , Ulrich Kleinekathöfer
Chemical Physics 526 110439 -110439

28
2019
Recent progress in atomistic modeling of light-harvesting complexes: A mini review

Sayan Maity , Ulrich Kleinekathöfer
Photosynthesis Research 156 ( 1) 147 -162

22
2023
Robust strategy for photoprotection in the light-harvesting antenna of diatoms: a molecular dynamics study

Anthi Chrysafoudi , Sayan Maity , Ulrich Kleinekathöfer , Vangelis Daskalakis
The Journal of Physical Chemistry Letters 12 ( 39) 9626 -9633

15
2021
Multifidelity machine learning for molecular excitation energies

Vivin Vinod , Sayan Maity , Peter Zaspel , Ulrich Kleinekathöfer
Journal of Chemical Theory and Computation 19 ( 21) 7658 -7670

4
2023
Incoherent Energy Transfer between the Baseplate and FMO Protein Explored at Ideal Geometries

Jan P Götze , Sayan Maity , Ulrich Kleinekathöfer ,
The Journal of Physical Chemistry B 127 ( 37) 7829 -7838

2023
Correction: Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes

Beatrix M Bold , Monja Sokolov , Sayan Maity , Marius Wanko
Physical Chemistry Chemical Physics 25 ( 33) 22535 -22537

2023