Ontology highlight
ABSTRACT:
SUBMITTER: Vreede J
PROVIDER: S-EPMC2823881 | biostudies-other | 2010 Feb
REPOSITORIES: biostudies-other
Proceedings of the National Academy of Sciences of the United States of America 20100126 6
Understanding the dynamics of large-scale conformational changes in proteins still poses a challenge for molecular simulations. We employ transition path sampling of explicit solvent molecular dynamics trajectories to obtain atomistic insight in the reaction network of the millisecond timescale partial unfolding transition in the photocycle of the bacterial sensor photoactive yellow protein. Likelihood maximization analysis predicts the best model for the reaction coordinates of each substep as ...[more]