Extracting time series matching a small-angle X-ray scattering profile from trajectories of molecular dynamics simulations

Extracting time series matching a small-angle X-ray scattering profile from trajectories of molecular dynamics simulations

Abstract Solving structural ensembles of flexible biomolecules is a challenging research area. Here, we propose a method to obtain possible structural ensembles of a biomolecule based on small-angle X-ray scattering (SAXS) and molecular dynamics simulations. Our idea is to clip a time series that ma...

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Bibliographic Details
Main Authors: Masahiro Shimizu, Aya Okuda, Ken Morishima, Rintaro Inoue, Nobuhiro Sato, Yasuhiro Yunoki, Reiko Urade, Masaaki Sugiyama
Format: Article
Language:English
Published: Nature Portfolio 2022-06-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-022-13982-9

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