Fits of selected conformations to experimental SANS data.

<p>Fits to the experimental SANS data for a linear combination of the closed and open prediction as a function of their relative weights, for the initial run as well as the four reruns in which distinct functional states were predicted.</p> <p>(TIF)</p>

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Bibliographic Details
Main Author:	Samuel Eriksson Lidbrink (21616146) (author)
Other Authors:	Rebecca J. Howard (14670459) (author), Nandan Haloi (14670453) (author), Erik Lindahl (10338) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Computational Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified markov state models machine learning algorithms also accurately sample sample multiple conformations open upon activation landscape requires understanding transition pathway resolved identify apparent closed angle neutron scattering protein &# 8217 alphafold </ p target environmental conditions activating conditions respectively weighted conformational ensemble combine af sampling angle scattering curves angle scattering target conditions activating conditions conformational landscape conformational ensemble stable conformations extensive sampling particular conditions transition pathways transition occurs predicted closed closed channels open states xlink "> without using structural information several strategies rigid proteins projects onto predicted basins membrane protein magnitude faster efficient way complete characterization
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Fits of selected conformations to experimental SANS data.

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