Loading...
Transmembrane Helix Assembly by Window Exchange Umbrella Sampling
Park, Soohyung Kim, Taehoon Im, Wonpil
Park, Soohyung
Kim, Taehoon
Im, Wonpil
Citations
Altmetric:
Abstract
A method of window exchange umbrella sampling molecular dynamics simulation is employed for transmembrane helix assembly. An analytical expression for the average acceptance probability between neighboring windows is derived and combined with the first passage time optimization method to predetermine a parameter set in an optimal range. With the parameter set, the method provides a substantially more efficient sampling of helix-helix interfaces together with the potential of mean force along the helix-helix distance of a transmembrane helix-dimer model, compared to the umbrella sampling method.
Description
Date
2012-03-08
Journal Title
Journal ISSN
Volume Title
Publisher
American Physical Society
Research Projects
Organizational Units
Journal Issue
Keywords
Citation
Park, Soohyung, Taehoon Kim, and Wonpil Im. "Transmembrane Helix Assembly by Window Exchange Umbrella Sampling." Physical Review Letters 108.10 (2012): n. pag.