Abstract
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 (MD) simulations provide a powerful toolkit to investigate dynamical processes in (bio)molecular ensembles from the (sub)picosecond to the (sub)millisecond regime and from the Å to hundreds of nm length scale. Therefore, MD is well suited to address a variety of questions arising in the field of photosynthesis research. In this review, we provide an introduction to the basic concepts of MD simulations, at atomistic and coarse-grained level of resolution. Furthermore, we discuss applications of MD simulations to model photosynthetic systems of different sizes and complexity and their connection to experimental observables. Finally, we provide a brief glance on which methods provide opportunities to capture phenomena beyond the applicability of classical MD.
Original language | English |
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Pages (from-to) | 273-295 |
Number of pages | 23 |
Journal | Photosynthesis Research |
Volume | 144 |
Issue number | 2 |
Early online date | 15-Apr-2020 |
DOIs | |
Publication status | Published - 1-May-2020 |
Keywords
- Molecular dynamics
- Photosynthesis
- Light harvesting
- Thylakoid membrane
- Conformational switch
- Coarse-grained