2 papers
q-bio.BM2024
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…
cond-mat.soft2021
Influence of water models on water movement through AQP1
Miguel A. Gonzalez, Alberto Zaragoza, Charlotte I. Lynch +2
Water diffusion through membrane proteins is a key aspect of cellular function. Essential processes of cellular metabolism are driven by osmotic pressure, which depends on water ch…