How is an NMR Structure Best Defined? An Analysis of Molecular Dynamics Distance-based Approaches

Overview

Journal J Biomol NMR

Publisher Springer

Specialties Molecular Biology
Nuclear Medicine

Date 2012 Aug 23

PMID 22911158

Citations 17

Authors

D A Pearlman

Affiliations

Soon will be listed here.

Abstract

Model studies on the macrocyclic immunosuppressive agent FK506 challenge traditional approaches to defining a structure from data collected during a 2D NMR experiment. A variety of joint molecular dynamics/NMR-distance refinement methodologies are characterized. From the results it is clear that the traditional presentation of an NMR structure as a single representative minimized conformation or as a fairly tight envelope of conformers best meeting the imposed restraints can be misleading; a greater emphasis is required on dynamics and on the fact that an NMR structure represents a time average.

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