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Predicting molecular properties of α-synuclein using force fields for intrinsically disordered proteins.

Kasper B Pedersen1, Jose C Flores-Canales1, Birgit Schiøtt1,2

  • 1Department of Chemistry, Aarhus University, Aarhus C, Denmark.

Proteins
|August 11, 2022
PubMed
Summary

Force field validation is crucial for Molecular Dynamics (MD) simulations. The ff19SB/TIP4P-D and a99SB-disp/TIP4P-disp force fields accurately model alpha-synuclein

Keywords:
OPCTIP4P-Da99SB-dispff03CMAPff19SBintrinsically disordered proteinsα-synuclein

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