Molecular dynamics simulations in photosynthesis

Nicoletta Liguori, Roberta Croce, Siewert J Marrink, Sebastian Thallmair*

*Bijbehorende auteur voor dit werk

OnderzoeksoutputAcademicpeer review

7 Citaten (Scopus)
53 Downloads (Pure)


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.

Originele taal-2English
Pagina's (van-tot)273-295
Aantal pagina's23
TijdschriftPhotosynthesis Research
Nummer van het tijdschrift2
Vroegere onlinedatum15-apr-2020
StatusPublished - mei-2020

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