Molecular dynamics simulation indicates that the dynamical behaviour of the insulin dimer is asymmetric. Atomic level knowledge of the interaction modes and protein conformation in the solvation state identifies dynamical structures, held by hydrogen bonds that stabilize, mainly in one monomer, the interaction between the chains. Dynamic cross-correlation analysis shows that the two insulin monomers behave asymmetrically and are almost independent. Solvation energy, calculated to evaluate the contribute of each interface residue to the dimer association pattern, well compares with the experimental association state found in protein mutants indicating that this parameter is an important factor to explain the association properties of mutated insulin dimers.

Falconi, M., Cambria, M., Cambria, A., & Desideri, A. (2001). Structure and stability of the insulin dimer investigated by molecular dynamics simulation. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 18, 761-772 [10.1080/07391102.2001.10506705].

Structure and stability of the insulin dimer investigated by molecular dynamics simulation

FALCONI, MATTIA;DESIDERI, ALESSANDRO
2001

Abstract

Molecular dynamics simulation indicates that the dynamical behaviour of the insulin dimer is asymmetric. Atomic level knowledge of the interaction modes and protein conformation in the solvation state identifies dynamical structures, held by hydrogen bonds that stabilize, mainly in one monomer, the interaction between the chains. Dynamic cross-correlation analysis shows that the two insulin monomers behave asymmetrically and are almost independent. Solvation energy, calculated to evaluate the contribute of each interface residue to the dimer association pattern, well compares with the experimental association state found in protein mutants indicating that this parameter is an important factor to explain the association properties of mutated insulin dimers.
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore BIO/11
English
Falconi, M., Cambria, M., Cambria, A., & Desideri, A. (2001). Structure and stability of the insulin dimer investigated by molecular dynamics simulation. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 18, 761-772 [10.1080/07391102.2001.10506705].
Falconi, M; Cambria, M; Cambria, A; Desideri, A
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2108/130277
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