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q-bio.BM2024★ 65 cited
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
q-bio.BM2023★ 6 cited
Can molecular dynamics be used to simulate biomolecular recognition?
Malin Luking, David van der Spoel, Johan Elf +1
There are many problems in biochemistry that are difficult to study experimentally. Simulation methods are appealing due to direct availability of atomic coordinates as a function…