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Mathematical treatment of adiabatic fast passage pulses for the computation of nuclear spin relaxation rates in proteins with conformational exchange

Mathematical treatment of adiabatic fast passage pulses for the computation of nuclear spin relaxation rates in proteins with conformational exchange
Mathematical treatment of adiabatic fast passage pulses for the computation of nuclear spin relaxation rates in proteins with conformational exchange
Although originally designed for broadband inversion and decoupling in NMR spectroscopy, recent methodological developments have introduced adiabatic fast passage (AFP) pulses into the field of protein dynamics. AFP pulses employ a frequency sweep, and have not only superior inversion properties with respect to offset effects, but they are also easily implemented into a pulse sequence. As magnetization is dragged from the +z to the ?z direction, Larmor precession is impeded since magnetization becomes spin-locked, which is a potentially useful feature for the investigation of microsecond to millisecond dynamics. A major drawback of these pulses as theoretical prediction is concerned, however, results from their time-dependent offset: simulations of spin density matrices under the influence of a time-dependent Hamiltonian with non-commuting elements are costly in terms of computational time, rendering data analysis impracticable. In this paper we suggest several ways to reduce the computational time without compromising accuracy with respect to effects such as cross-correlated relaxation and modulation of the chemical shift.
0925-2738
35-47
Auer, Renate
9570dca0-e9b7-42f1-acfa-9222aeab1286
Tollinger, Martin
b2d26085-a363-4126-a323-7ba0bdadf02c
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Konrat, Robert
6bab1da4-9662-49be-a0fa-f5c5fcd6e6f1
Kloiber, Karin
c9e043ce-7ab2-4bce-bf69-aba0f198c4e0
Auer, Renate
9570dca0-e9b7-42f1-acfa-9222aeab1286
Tollinger, Martin
b2d26085-a363-4126-a323-7ba0bdadf02c
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Konrat, Robert
6bab1da4-9662-49be-a0fa-f5c5fcd6e6f1
Kloiber, Karin
c9e043ce-7ab2-4bce-bf69-aba0f198c4e0

Auer, Renate, Tollinger, Martin, Kuprov, Ilya, Konrat, Robert and Kloiber, Karin (2011) Mathematical treatment of adiabatic fast passage pulses for the computation of nuclear spin relaxation rates in proteins with conformational exchange. Journal of Biomolecular NMR, 51 (1-2), 35-47. (doi:10.1007/s10858-011-9539-8).

Record type: Article

Abstract

Although originally designed for broadband inversion and decoupling in NMR spectroscopy, recent methodological developments have introduced adiabatic fast passage (AFP) pulses into the field of protein dynamics. AFP pulses employ a frequency sweep, and have not only superior inversion properties with respect to offset effects, but they are also easily implemented into a pulse sequence. As magnetization is dragged from the +z to the ?z direction, Larmor precession is impeded since magnetization becomes spin-locked, which is a potentially useful feature for the investigation of microsecond to millisecond dynamics. A major drawback of these pulses as theoretical prediction is concerned, however, results from their time-dependent offset: simulations of spin density matrices under the influence of a time-dependent Hamiltonian with non-commuting elements are costly in terms of computational time, rendering data analysis impracticable. In this paper we suggest several ways to reduce the computational time without compromising accuracy with respect to effects such as cross-correlated relaxation and modulation of the chemical shift.

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Published date: 16 September 2011
Organisations: Computational Systems Chemistry

Identifiers

Local EPrints ID: 337137
URI: https://eprints.soton.ac.uk/id/eprint/337137
ISSN: 0925-2738
PURE UUID: 83ce6e27-194f-4f45-99ea-98d849c1b20a
ORCID for Ilya Kuprov: ORCID iD orcid.org/0000-0003-0430-2682

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Date deposited: 19 Apr 2012 10:23
Last modified: 20 Jul 2019 00:42

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Contributors

Author: Renate Auer
Author: Martin Tollinger
Author: Ilya Kuprov ORCID iD
Author: Robert Konrat
Author: Karin Kloiber

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