Theoretical SANS curves of AF-sampled conformations separate into two distinct clusters.

<p>(A, B) Principal component analysis (PCA) of the theoretical SANS profiles of all AF-generated conformations with an average pLDDT score above 75 (A) and 86.6 (B). Black circles in B indicate the conformations in each cluster with the highest pLDDT scores: 88.1 (left) and 87.5 (right). (C)...

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التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Samuel Eriksson Lidbrink (21616146) (author)
مؤلفون آخرون:	Rebecca J. Howard (14670459) (author), Nandan Haloi (14670453) (author), Erik Lindahl (10338) (author)
منشور في:	2025
الموضوعات:	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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Theoretical SANS curves of AF-sampled conformations separate into two distinct clusters.

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