Solvent-Dependent Conformational States of a [2]Rotaxane-Based Molecular Machine: A Molecular Dynamics Perspective

• Published in: Journal of physical chemistry. C Vol. 117; no. 47; pp. 25059 - 25068
• Main Authors: Jena, Naresh K, Murugan, N. Arul
• Format: Journal Article
• Language: English
• Published: Columbus, OH American Chemical Society 27.11.2013
• Subjects: Biological and medical sciences; Biotechnology; Chloroform solvents; Conformational state; Conformational transitions; Coordinated movement; Diketopyrrolopyrroles; Fundamental and applied biological sciences. Psychology; Fundamental features; Macroscopic length; Methods. Procedures. Technologies; Molecular dynamics simulations; Others; Various methods and equipments; Solvent effect; Molecular dynamics method; Data storage; Force field; Molecular dynamics; Theoretical study; Drug carrier; Binding site; Molecular motor; Free energy; Isomer; Macrocycle; Methyl sulfoxide; Experimental result; Binding energy; Supramolecular structure; Polarity; Nuclear magnetic resonance; Surface area; Medical application; Hydrogen bond

Motion is an essential and fundamental feature of any living organism. The evolved organisms have developed sophisticated and perfect machineries and highly delicate mechanisms to carry out directional and coordinated movements which eventually lead to motion at the macroscopic length scale. By mimi...