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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Conformational study of valinomycin: a molecular dynamics approach.

S Shobana1, S Vishveshwara

  • 1Molecular Biophysics Unit, Indian Institute of Science, Bangalore 560012, India.

Biophysical Chemistry
|January 1, 1996
PubMed
Summary

Valinomycin, a cyclic peptide, exhibits conformational flexibility crucial for ion transport. Molecular dynamics simulations reveal side chain effects on its structure and stability.

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