Bernardino, K.1 ; Pinto, M. E. F.2; Bolzani, V. S.2; de Moura, A. F.1; Batista Junior, J. M.1
A simple MD-based protocol is presented to accurately predict both the sequence and order of disulfide bond formation in proteins containing multiple cysteine residues. It provides a detailed description of their dynamical and structural features, which can be used to perform ensemble-averaged ECD calculations. Plant cyclotides are used as model compounds.
1 Department of Chemistry, Federal University of São Carlos – UFSCar, São Carlos, Brazil
2 Institute of Chemistry, São Paulo State University – UNESP, Araraquara, Brazil
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