Jiang’s paper “Nonlinear reconstruction of single-molecule free-energy surfaces from univariate time series” has been published in Physical Review E (http://link.aps.org/doi/10.1103/PhysRevE.93.032412). This paper describes a new approach integrating statistical mechanics, dynamical systems theory, and nonlinear dimensionality reduction to reconstruct single molecule folding funnels from univariate experimentally measurable observables. In molecular dynamics of the collapse of a hydrophobic polymer chain, we demonstrate that the single-molecule free energy landscape recovered by our approach from a knowledge of only the head-to-tail distance of the chain is topologically and geometrically identical to that computed from knowing all of the atomic coordinates. Our approach lays the foundations to reconstruct protein folding funnels directly from single-molecule measurements such as single molecule FRET. Big congratulations to Jiang on his new publication!
Read the UofI press release here and see the news coverage of our work here.