ARTICLE ON NMR SPECTROSCOPY AND CONFORMATION IN IIT-DELHI MAGAZINE
A short holiday break and a rather protracted bout of the flu have kept me from blogging. So I will link to an article of mine that just got published in the magazine of the Chemical Society of (IIT Delhi. The article is written for the layman and talks about the importance of realizing that most molecules of practical interest, such as drugs, have multiple conformations (flexible structures). While the powerful technique of Nuclear Magnetic Resonance (NMR) spectroscopy has traditionally been used to probe this flexibility, NMR alone cannot provide knowledge of these multiple structures. The article mentions why.
In the article, I describe NAMFIS (NMR Analysis of Molecular Flexibility In Solution), a joint computational-NMR approach partially developed and applied in our lab, which can derive a thermodynamic population for flexible molecules in aqueous solutions such as blood. This information can be very useful for deducing, for example, the protein-bound structure of a drug. Such knowledge can aid in modifying the structure of the molecule to make it into a better therapeutic, since most drugs act in the body by binding to key proteins involved in disease. More detail in the article. Comments, criticism and questions are of course always welcome.