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…
physics.chem-ph2023
Free energy along drug-protein binding pathways interactively sampled in virtual reality
Helen M. Deeks, Kirill Zinovjev, Jonathan Barnoud +3
We describe a two-step approach for combining interactive molecular dynamics in virtual reality (iMD-VR) with free energy (FE) calculation to explore the dynamics of biological pro…