Molecular dynamics computations and solid state nuclear magnetic resonance of the gramicidin cation channel.

Abstract:

:This paper reports on a coupled approach to determining the structure of the gramicidin A ion channel, utilizing solid state nuclear magnetic resonance (NMR) of isotopically labeled gramicidin channels aligned parallel to the magnetic field direction, and molecular dynamics (MD). MD computations using an idealized right-handed beta-helix as a starting point produce a refined molecular structure that is in excellent agreement with atomic resolution solid state NMR data. The data provided by NMR and MD are complementary to each other. When applied in a coordinated manner they provide a powerful approach to structure determination in molecular systems not readily amenable to x-ray diffraction.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Chiu SW,Nicholson LK,Brenneman MT,Subramaniam S,Teng Q,McCammon JA,Cross TA,Jakobsson E

doi

10.1016/S0006-3495(91)82131-2

subject

Has Abstract

pub_date

1991-10-01 00:00:00

pages

974-8

issue

4

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(91)82131-2

journal_volume

60

pub_type

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