357 citations · 422 across the 2 of their papers we have counts for
4 papers
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…
Enhanced sampling methods for molecular dynamics simulations
Jérôme Hénin, Tony Lelièvre, Michael R. Shirts +2
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration…
InfleCS: Clustering Free Energy Landscapes with Gaussian Mixtures
Annie M. Westerlund, Lucie Delemotte
Free energy landscapes provide insights into conformational ensembles of biomolecules. In order to analyze these landscapes and elucidate mechanisms underlying conformational chang…
Comparison of Sampling Methods via Robust Free Energy Inference: Application to Calmodulin
Annie M. Westerlund, Tyler J. Harpole, Christian Blau +1
A free energy landscape estimation-method based on Bayesian inference is presented and used for comparing the efficiency of thermally enhanced sampling methods with respect to regu…