Brüschweiler R, Blackledge M, Ernst R R
Laboratorium für Physikalische Chemie, Eidgenössische Technische Hochschule, Zürich, Switzerland.
J Biomol NMR. 1991 May;1(1):3-11. doi: 10.1007/BF01874565.
A search algorithm, called MEDUSA, is presented which allows the determination of multiple conformations of biomolecules in solution with exchange rate constants typically between 10(3) and 10(7) s-1 on the basis of experimental high-resolution NMR data. Multiples of structures are generated which are consistent as ensembles with NMR cross-relaxation rates (NOESY, ROESY), scalar J-coupling constants, and T1 rho measurements. The algorithm is applied to the cyclic decapeptide antamanide dissolved in chloroform. The characteristic radio-frequency field dependence of the T1 rho relaxation rates found for the NH protons of Val1 and Phe6 can be explained by a dynamical exchange between two structures.
本文提出了一种名为MEDUSA的搜索算法，该算法能够基于实验高分辨率核磁共振（NMR）数据，确定溶液中生物分子的多种构象，其交换速率常数通常在10³至10⁷ s⁻¹之间。生成的多个结构作为整体与NMR交叉弛豫率（NOESY、ROESY）、标量J耦合常数和T1ρ测量结果一致。该算法应用于溶解在氯仿中的环十肽抗霉素A。缬氨酸1和苯丙氨酸6的NH质子的T1ρ弛豫率所具有的特征射频场依赖性，可以通过两种结构之间的动态交换来解释。
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