2 papers
physics.bio-ph2019
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…
q-bio.BM2017
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…