Efficient Enumeration and Visualization of Helix-Coil Ensembles

We present an algorithm that efficiently approximates the helix-coil ensemble to arbitrary accuracy, by sequentially generating a list of the M highest populated configurations in descending order of population. Truncating this list of (configuration, population) pairs at a desired accuracy provides an approximating sub-ensemble. We demonstrate several uses of this approach for providing insight into helix-coil ensembles and folding mechanisms, including landscape visualization.PMID:38158653 | DOI:10.1016/j.bpj.2023.12.021

Source: Biophysical Journal - December 30, 2023 Category: Physics Authors: Roy G Hughes Shiwen Zhao Terrence G Oas Scott C Schmidler Source Type: research