The Use of Time-Averaged 3JHH Restrained Molecular Dynamics (tar-MD) Simulations for the Conformational Analysis of Five-Membered Ring Systems : Methodology and Applications Vrije Universiteit Brussel
Because of its presence in many molecules of biological relevance, the conformational analysis of five-membered rings using 3JHH scalar coupling data from NMR is a topic of considerable interest. Typically, conformational analysis involves the use of a well-established mathematical procedure, originally developed by de Leeuw et al., that fits two rigid conformations to the available experimental data. This so-called pseudorotation analysis ...