Simulations of biomolecule unbinding from protein using DL_POLY |
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Authors: | P.-L. Chau |
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Affiliation: | 1. Bioinformatique Structurale, Institut Pasteur, CNRS URA 2185 , 75724, Paris, France pc104@pasteur.fr |
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Abstract: | This paper briefly reviews the ideas leading to ligand–receptor interaction being a central topic of research in the biological sciences, especially in pharmacology. The simulation methods for studying ligand–receptor interaction dynamically through ligand unbinding are reviewed, together with the analysis methods devised to examine the unbinding trajectory. Examples of applying DL_POLY in these simulations are given; they include retinol unbinding from the retinol-binding protein, and of serotonin and granisetron unbinding from the 5-HT3 receptor. |
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Keywords: | Granisetron Molecular recognition Molecular dynamics Retinol Retinol-binding protein Serotonin |
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