Computer simulation of proton spin relaxation in proteins: Application to Streptomyces subtilisin inhibitor

✍ Scribed by Susumu Shibata; Kazuyuki Akasaka

• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 723 KB
• Volume: 28
• Category: Article
• ISSN: 0749-1581
• DOI: 10.1002/mrc.1260280208

✦ Synopsis

Abstract

A computer program has been developed which can calculate the time dependence of individual proton magnetizations in a protein, for a variety of relaxation measurements in solution, using non‐selective and selective excitation pulses. The basic design and capability of the program are described, together with its limitations. The program is used to simulate proton relaxation experiments by non‐selective and selective excitation, and to simulate spin diffusion in a typical globular protein Streptomyces subtilisin inhibitor (SSI). The mechanism of selective spin diffusion in SSI is discussed based on a comparison of the calculated results with results of cross‐saturation experiments.