Publication

Molecular dynamics simulations in photosynthesis

Liguori, N., Croce, R., Marrink, S. J. & Thallmair, S., 15-Apr-2020, In : Photosynthesis Research. 23 p.

Research output: Contribution to journalArticleAcademicpeer-review

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 languageEnglish
Number of pages23
JournalPhotosynthesis Research
Publication statusE-pub ahead of print - 15-Apr-2020

    Keywords

  • Molecular dynamics, Photosynthesis, Light harvesting, Thylakoid membrane, Conformational switch, Coarse-grained

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