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 Jjournal_title
Biophysical journalauthors
Chiu SW,Nicholson LK,Brenneman MT,Subramaniam S,Teng Q,McCammon JA,Cross TA,Jakobsson Edoi
10.1016/S0006-3495(91)82131-2subject
Has Abstractpub_date
1991-10-01 00:00:00pages
974-8issue
4eissn
0006-3495issn
1542-0086pii
S0006-3495(91)82131-2journal_volume
60pub_type
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