Date: Sat, 21 Jul 2001 12:59:41 -0700 From: "=?ISO-8859-1?Q?David=20G=2E=20Naugler=2C=20Ph=2ED=2E?=" <dnaugler@sfu.ca> To: bugs@FreeBSD.ORG Subject: Leaflet Message-ID: <20010721200012.MYQQ12442.mail2.rdc2.bc.home.com@davidnau.vs.shawcable.net>
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[-- Attachment #1 --]
Hi! How are you?
I send you this file in order to have your advice
See you later. Thanks
[-- Attachment #2 --]
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| F F F | | F | | | | | | F | | o $ FINAL ORAL EXAMINATION FOR THE DEGREE
OF
Doctor of Philosophy
David Naugler
Wednesday, January 31, 2001
12:30 pm
ASB 9896
EXAMINING COMMITTEE
Chairperson Dr. N. Harden
Senior Supervisor Dr. R.J. Cushley
Supervisory Committee Dr. J.L. Thewalt
Dr. J. Borwein
Internal Examiner Dr. I. Gay
Chemistry, Simon Fraser
University
External Examiner Dr. A. Istratov
Institute of Physics,
St. Petersburg State University
The thesis is available for perusal in the General Office of the
Department of Molecular Biology and Biochemistry
Spectral Estimation of NMR Relaxation, A Consequence of a Study on Ethanol Neurotoxicity
Abstracttc "Abstract"
The interaction between ethanol and the nicotinic acetylcholine receptor protein can be detected either through NMR line broadening or T1 titration. Weighted Navon T1p analysis of T1 titration data indicates a dissociation constant consistent with published pharmacology. However, it is shown here that Navon T1p analysis underestimates binding affinity. Nonlinear regression analysis of T1 titration data provides a best estimate of Kd = 55 (M at 4 (C. within an unsymmetrical 95% confidence interval of [0.5, 440 (M]. T1 titration of the cation-binding subsite peptide, human neuromuscular junction (80-107, shows a maximum. 1H NOESY at this maximal concentration indicates a specific interaction with ethanol as was observed previously with methanol. Nonlinear modeling of the T1 titration data is consistent with a molecularity of two and with the known pharmacology. Nonlinear regression analysis provides a best estimate of Kd = 39 ( 13 (M at 4 (C. This estimate is within the uncertainty range of the best estimate of the binding affinity of ethanol for the nicotinic acetylcholine receptor. For the first time, earlier methods of least squares estimation of NMR relaxation are augmented by median estimation. From this analysis it can be demonstrated that the error distribution of least squares T1 estimates are highly nongaussian. Partly as a consequence of this observation, mathematical analysis led to the construction of spectral estimation (SE) of NMR relaxation, the first rigorous and exact treatment of the estimation of monoexponential NMR relaxation. In the domain of real error, it is shown how optimal estimation based on prior knowledge can be derived. Assuming small Gaussian error, the estimation variance and bias are derived. Minimum bias and minimum variance are shown to be contradictory experimental design objectives. The analytical continuation of spectral estimation is constructed in an optimal manner. An important property of spectral estimation is that it is phase invariant. It is shown that under reasonable assumptions, spectral estimation is unbiased in the context of complex error and its variance is reduced because the modulus of the whole signal is used. A comparison of spectral estimation with nonlinear least squares (NLS) estimation is made analytically. In this thesis, simulations of spectral estimation are shown to validate and extend the predictions made analytically. The simulations were selected to test SE under difficult conditions. It is seen that in the context of complex Gaussian error, SE is unbiased, as was predicted. Simulations indicate that the imaginary error distribution is commensurate with relaxation rate (L) estimation error and it is Gaussian. The estimation of amplitude (A) is required to predict the estimation error from experimental data. In the context of real error it is demonstrated analytically that the estimation of A is biased. Furthermore, simulations demonstrate a 20% bias in the estimation of A in the context of complex Gaussian error when S/N is set to the low value of 10:1. This does not present a difficulty when A estimate is used only to calculate the estimation standard error (() and thence the significant part of L estimate. Simulations were used to present the software concepts of DISPLAY and PICK. These demonstrate that SE is much more user friendly and efficient than NLS for the estimation of NMR relaxation.
Degrees:
B.Sc. (Chemistry and Mathematics) University of Toronto
M.Sc. "Nonlinear Estimation Applied to 13C studies of Multicomponent
Equilibrium", Simon Fraser University
HYPERLINK http://troy.lib.sfu.ca/search/a?SEARCH=naugler http://troy.lib.sfu.ca/search/a?SEARCH=naugler
Awards:
MacMillan Bloedel MBB Graduate Scholarship (95-1)
MacMillan Bloedel MBB Graduate Scholarship (96-2)
SFU Graduate Fellowship (99-1)
Presidents Research Stipend (99-2)
Graduate Courses:
Math 990 Computer Algebra
MBB 802 Student seminar II
MBB 806 Ph.D. Research Seminar
MBB 824 Physical Biochemistry
Teaching:
Bich 311 Analytical Biochemistry
Bich 412 Enzymology
Bich 403 Physical Biochemistry
Bich 413 Physical Biochemistry, ESR lab
Bich 413 Physical Biochemistry, NMR lab
Recent Publications:
Naugler, D.G. and R. J. Cushley (2000) Spectral Estimation of NMR
Relaxation. J. Magn. Reson., volume 145, 209215.
HYPERLINK http://www.idealibrary.com/links/doi/10.1006/jmre.2000.2088 http://www.idealibrary.com/links/doi/10.1006/jmre.2000.2088
Borwein, J.M., P. Marchal, D. Naugler (2000) A convex dual approach to
the computation of NMR complex spectra, Mathematical Methods of Operations
Research, volume 51, 91-102.
HYPERLINK http://link.springer.de/link/service/journals/00186/bibs/0051001/00510091.htm http://link.springer.de/link/service/journals/00186/bibs/0051001/00510091.htm
Naugler and R.J. Cushley (1999) "Spectral Estimation of NMR Relaxation."
The NMR Newsletter, No. 489, 29-30.
HYPERLINK http://www.nmrnewsletter.com/tc.htm http://www.nmrnewsletter.com/tc.htm
Naugler and R.J. Cushley (1999) "Spectral Estimation of NMR Relaxation; In
the Limit of Small Error." The NMR Newsletter, No. 490, 23-24.
HYPERLINK http://www.nmrnewsletter.com/tc.htm http://www.nmrnewsletter.com/tc.htm
Naugler and R.J. Cushley (1999) "Spectral Estimation of NMR Relaxation;
Unbiased Estimation." The NMR Newsletter, No. 490, 25-26.
HYPERLINK http://www.nmrnewsletter.com/tc.htm http://www.nmrnewsletter.com/tc.htm
Recent Conference Proceedings:
Wang, G., J.T. Sparrow, D.G. Naugler, Y.L. Marcel and R.J. Cushley. "NMR
Studies of Human Apolipoprotein A-I in the Presence of Sodium Dodecyl
Sulfate." Frontiers of NMR in Molecular Biology-V, Taos, New Mexico,
February 6-11, 1997.
HYPERLINK http://www.symposia.com/MeetingDetail.cfm?MeetingNumber=A6&Year=2001 http://www.symposia.com/MeetingDetail.cfm?MeetingNumber=A6&Year=2001
Naugler, D.G. and R.J. Cushley. "The Molecular Neurobiology of Ethanol as
revealed by NMR Relaxation Spectroscopy." 81st Canadian Society of
Chemistry Conference, Whistler, BC, May 31-June 4, 1998.
HYPERLINK http://www.sfu.ca/csc98/program/00000558.htm http://www.sfu.ca/csc98/program/00000558.htm
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