Deep Representation Learning for Complex Free-Energy Landscapes
نویسندگان
چکیده
منابع مشابه
Complex network analysis of free-energy landscapes.
The kinetics of biomolecular isomerization processes, such as protein folding, is governed by a free-energy surface of high dimensionality and complexity. As an alternative to projections into one or two dimensions, the free-energy surface can be mapped into a weighted network where nodes and links are configurations and direct transitions among them, respectively. In this work, the free-energy...
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with Vt the volume of the space visited in the simulation and D the dimension. Ω is the solid angle in D-dimensional spherical coordinates and w(r,Ω, t) the weight of the node at position (r,Ω), at time t. For simplicity spherical symmetry of the energy landscape (U(x) = U(r)) will be assumed. For large enough t, w(r, t) is proportional to the stationary solution. Taking U(r) in the units of kB...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2019
ISSN: 1948-7185,1948-7185
DOI: 10.1021/acs.jpclett.9b02012