Improving the global dimensions of intrinsically disordered proteins in Martini 3
Keyword(s):
X Ray
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AbstractCoarse-grained molecular dynamics simulations are a useful tool to determine conformational ensembles of intrinsically disordered proteins (IDPs). Here, we show that the coarse-grained force field Martini 3 underestimates the global dimensions of IDPs when compared with small angle X-ray scattering (SAXS) data. Increasing the strength of protein-water interactions favors more expanded conformations, improving agreement with SAXS data and alleviating problems with overestimated IDP-IDP interactions.
2019 ◽
Vol 59
(5)
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pp. 1743-1758
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2014 ◽
Vol 111
(16)
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pp. E1559-E1559
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2015 ◽
Vol 11
(7)
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pp. 3420-3431
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2019 ◽
Vol 16
(1)
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pp. 725-737
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