PMID- 21947913
OWN - NLM
STAT- MEDLINE
DCOM- 20120416
LR  - 20211020
IS  - 1573-5001 (Electronic)
IS  - 0925-2738 (Print)
IS  - 0925-2738 (Linking)
VI  - 51
IP  - 1-2
DP  - 2011 Sep
TI  - Mathematical treatment of adiabatic fast passage pulses for the computation of 
      nuclear spin relaxation rates in proteins with conformational exchange.
PG  - 35-47
LID - 10.1007/s10858-011-9539-8 [doi]
AB  - 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.
FAU - Auer, Renate
AU  - Auer R
AD  - Department of Structural and Computational Biology, Max F. Perutz Laboratories, 
      University of Vienna, Campus Vienna Biocenter 5, 1030 Vienna, Austria.
FAU - Tollinger, Martin
AU  - Tollinger M
FAU - Kuprov, Ilya
AU  - Kuprov I
FAU - Konrat, Robert
AU  - Konrat R
FAU - Kloiber, Karin
AU  - Kloiber K
LA  - eng
GR  - V 173/FWF_/Austrian Science Fund FWF/Austria
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20110927
PL  - Netherlands
TA  - J Biomol NMR
JT  - Journal of biomolecular NMR
JID - 9110829
RN  - 0 (Proteins)
SB  - IM
MH  - *Algorithms
MH  - Nuclear Magnetic Resonance, Biomolecular/*methods
MH  - Protein Conformation
MH  - Proteins/*chemistry
PMC - PMC3180638
EDAT- 2011/09/29 06:00
MHDA- 2012/04/17 06:00
PMCR- 2011/09/27
CRDT- 2011/09/28 06:00
PHST- 2011/05/02 00:00 [received]
PHST- 2011/07/13 00:00 [accepted]
PHST- 2011/09/28 06:00 [entrez]
PHST- 2011/09/29 06:00 [pubmed]
PHST- 2012/04/17 06:00 [medline]
PHST- 2011/09/27 00:00 [pmc-release]
AID - 9539 [pii]
AID - 10.1007/s10858-011-9539-8 [doi]
PST - ppublish
SO  - J Biomol NMR. 2011 Sep;51(1-2):35-47. doi: 10.1007/s10858-011-9539-8. Epub 2011 
      Sep 27.