Ab initio determination of the shape of membrane proteins in a nanodisc
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Ab initio determination of the shape of membrane proteins in a nanodisc. / Orioli, S.; Hansen, C. G.Henning; Arleth, L.
I: Acta crystallographica Section D: Structural biology , Bind 77, 2021, s. 176-193.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Ab initio determination of the shape of membrane proteins in a nanodisc
AU - Orioli, S.
AU - Hansen, C. G.Henning
AU - Arleth, L.
PY - 2021
Y1 - 2021
N2 - New software, called Marbles, is introduced that employs SAXS intensities to predict the shape of membrane proteins embedded into membrane nanodiscs. To gain computational speed and efficient convergence, the strategy is based on a hybrid approach that allows one to account for the contribution of the nanodisc to the SAXS intensity through a semi-analytical model, while the embedded membrane protein is treated as a set of beads, similarly to as in well known ab initio methods. The reliability and flexibility of this approach is proved by benchmarking the code, implemented in C++ with a Python interface, on a toy model and two proteins with very different geometry and size.
AB - New software, called Marbles, is introduced that employs SAXS intensities to predict the shape of membrane proteins embedded into membrane nanodiscs. To gain computational speed and efficient convergence, the strategy is based on a hybrid approach that allows one to account for the contribution of the nanodisc to the SAXS intensity through a semi-analytical model, while the embedded membrane protein is treated as a set of beads, similarly to as in well known ab initio methods. The reliability and flexibility of this approach is proved by benchmarking the code, implemented in C++ with a Python interface, on a toy model and two proteins with very different geometry and size.
KW - ab initio
KW - membrane proteins
KW - nanodiscs
KW - SAXS
KW - shape
U2 - 10.1107/S2059798320015405
DO - 10.1107/S2059798320015405
M3 - Journal article
C2 - 33559607
AN - SCOPUS:85100752286
VL - 77
SP - 176
EP - 193
JO - Acta Crystallographica Section D: Biological Crystallography
JF - Acta Crystallographica Section D: Biological Crystallography
SN - 2059-7983
ER -
ID: 257540775