Proteins in vacuo: denaturation of highly charged disulfide-reduced lysozyme studied by molecular dynamics simulations

Article Abstract:

A molecular dynamics study of highly charged disulfide-bond-reduced lysozyme in vacuo is presented. It was established that the unfolding has a relatively specific character.

Protein folding

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Proteins in vacuo. Denaturation of highly-charged lysozyme studied by molecular dynamics simulations

Article Abstract:

A study was conducted to analyze structural changes of lysozyme in vacuo influenced by Coulomb forces associated with multiple protonation using molecular dynamics simulations. The GROMOS-87 37C4 force field was utilized to carry out the simulations. Results indicated that proteins in solution supporting low pH values and high charge states become denatured. Findings also confirmed the effectiveness of using Coulomb repulsion for analyzing unfolding transitions.

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Proteins in vacuo. Denaturing of disulfide-intact and disulfide-broken lysozyme probed by molecular dynamics simulations

Article Abstract:

A comprehensive structural study of the conformation of proteins in vacuo patterned by molecular dynamics simulations of disulfide-intact and disulfide-reduced lysozyme molecules at 293 K in vacuo with the GROMOS force field is presented. The trajectories had a dimension of at least 1.0 ns without water molecules, beginning from an X-ray structure. Results of the simulations of disulfide-intact lysozyme indicated the existence of three particular conformational states while the disulfide-reduced lysozyme indicated that the N-terminal portion of a major domain of lysozyme was very unstable.

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