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Updated: Jul 16, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Analysis of the differences in the folding mechanisms of c-type lysozymes based on contact maps constructed with
Shunsuke Nakajima1, Takeshi Kikuchi
1Department of Chemistry and Bioscience, College of Industrial Technology, Kurashiki University of Science and the Arts, Kurashiki, Okayama, Japan.
Abstract:
A method for analyzing differences in the folding mechanisms of proteins in the same family is presented. Using only information from the amino acid sequences, contact maps derived from the interresidue average distances are employed. These maps, referred to as average distance maps (ADM), are applied to the folding of c-type lysozymes. The results reveal that the ADMs of these lysozymes reflect the differences in the detailed folding mechanisms. Further possible applications of the present method are also discussed.
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