A molecular dynamics simulation study on the propensity of Asn-Gly-containing heptapeptides towards β-turn structures: Comparison with ab initio quantum mechanical calculations

Open Access

Peer-reviewed

Research Article

About the Authors

Dimitrios A. Mitsikas

Roles Formal analysis, Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

Affiliation Department of Molecular Biology and Genetics, Democritus University of Thrace, University campus, Alexandroupolis, Greece

Nicholas M. Glykos

Roles Conceptualization, Project administration, Resources, Supervision, Validation, Writing – original draft, Writing – review & editing

Affiliation Department of Molecular Biology and Genetics, Democritus University of Thrace, University campus, Alexandroupolis, Greece

The authors have declared that no competing interests exist.

Molecular dynamics
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Density functional theory
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Free energy
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Molecular structure
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Protein folding
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Sequence motif analysis
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Amino acid analysis
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Simulation and modeling
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