PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure
Wouter Boomsma, Jes Frellsen, Tim Harder, Sandro Bottaro, Kristoffer E. Johansson, Pengfei Tian, Kasper Stovgaard, Christian Andreetta, Simon Olsson, Jan B. Valentin, Lubomir D. Antonov, Anders S. Christensen, Mikael Borg, Jan H. Jensen, Kresten Lindorff-Larsen, Jesper Ferkinghoff-Borg and Thomas Hamelryck
Article first published online: 26 APR 2013 | DOI: 10.1002/jcc.23292
We present a new software package for simulation and inference of protein structure. The PHAISTOS framework contains a range of novel sampling techniques and probabilistic models, constituting a versatile toolkit for efficient simulations of protein structure. The package provides tools for a variety of tasks, including reversible folding simulations and probabilistic inference of protein structure from experimental data. The source code is released under an open source license, and full documentation is available online.