Root mean square fluctuation (RMSF) of the AF-generated conformations and the MD-generated ensembles.

<p>Subunit average of the RMSF for the MD-ensembles as well as the AF-generated conformations (A) projected onto a snapshot from the ensembles and (B) plotted as a function of residue number. The MD-ensembles were retreived from [<a href="http://www.ploscompbiol.org/article/info:doi/10...

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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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Root mean square fluctuation (RMSF) of the AF-generated conformations and the MD-generated ensembles.

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