Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 113, Issue 5, Pages 1150-1155Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1519712113
Keywords
enhanced sampling; protein folding; free-energy calculation; biomolecular simulation
Categories
Funding
- National Center for Computational Design and Discovery of Novel Materials MARVEL
- European Union [ERC-2009-AdG-247075]
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The capabilities of molecular simulations have been greatly extended by a number of widely used enhanced sampling methods that facilitate escaping from metastable states and crossing large barriers. Despite these developments there are still many problems which remain out of reach for these methods which has led to a vigorous effort in this area. One of the most important problems that remains unsolved is sampling high-dimensional free-energy landscapes and systems that are not easily described by a small number of collective variables. In this work we demonstrate a new way to compute free-energy landscapes of high dimensionality based on the previously introduced variationally enhanced sampling, and we apply it to the miniprotein chignolin.
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