Molecular dynamics simulations in photosynthesis

N Liguori, R Croce, SJ Marrink, S Thallmair - Photosynthesis research, 2020 - Springer
Photosynthesis is regulated by a dynamic interplay between proteins, enzymes, pigments,
lipids, and cofactors that takes place on a large spatio-temporal scale. Molecular dynamics …

A perspective on the major light-harvesting complex dynamics under the effect of pH, salts, and the photoprotective PsbS protein

E Navakoudis, T Stergiannakos, V Daskalakis - Photosynthesis Research, 2023 - Springer
The photosynthetic apparatus is a highly modular assembly of large pigment-binding
proteins. Complexes called antennae can capture the sunlight and direct it from the …

Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants

L Cupellini, D Calvani, D Jacquemin… - Nature …, 2020 - nature.com
The photosynthetic apparatus of higher plants can dissipate excess excitation energy during
high light exposure, by deactivating excited chlorophylls through a mechanism called …

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

BM Bold, M Sokolov, S Maity, M Wanko… - Physical Chemistry …, 2020 - pubs.rsc.org
The chromophores of rhodopsins (Rh) and light-harvesting (LH) complexes still represent a
major challenge for a quantum chemical description due to their size and complex electronic …

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

S Maity, V Daskalakis, M Elstner… - Physical Chemistry …, 2021 - pubs.rsc.org
Photosynthetic processes are driven by sunlight. Too little of it and the photosynthetic
machinery cannot produce the reductive power to drive the anabolic pathways. Too much …

How the pH controls photoprotection in the light-harvesting complex of mosses

L Pedraza-González, E Cignoni… - Journal of the …, 2023 - ACS Publications
In response to varying light conditions, light-harvesting complexes (LHCs) switch from a light-
harvesting state to a quenched state to protect the photosynthetic organism from excessive …

Time-dependent atomistic simulations of the CP29 light-harvesting complex

S Maity, P Sarngadharan, V Daskalakis… - The Journal of …, 2021 - pubs.aip.org
Light harvesting as the first step in photosynthesis is of prime importance for life on earth. For
a theoretical description of photochemical processes during light harvesting, spectral …

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

A Chrysafoudi, S Maity, U Kleinekathöfer… - The Journal of …, 2021 - ACS Publications
Diatoms generate a large portion of the oxygen produced on earth due to their exceptional
light-harvesting properties involving fucoxanthin and chlorophyll-binding proteins (FCP). At …

Protein effects on the excitation energies and exciton dynamics of the CP24 antenna complex

P Sarngadharan, Y Holtkamp… - The Journal of Physical …, 2024 - ACS Publications
In this study, the site energy fluctuations, energy transfer dynamics, and some spectroscopic
properties of the minor light-harvesting complex CP24 in a membrane environment were …

Exploring regulatory roles of plant thylakoid-bound proteins involved in abiotic stress responses

M Billah, S Aktar, RK Sikder, GJ Ahammed… - Journal of Plant Growth …, 2024 - Springer
Abiotic stress is triggered by unfavorable environments such as drought, severe heat, heavy
metals, soil saturation, high-intensity light, and high salinity. These, in turn greatly affect …