th  - 1987 - 51st ENC Conference

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Monday - AM Abstract" 28th ENC, Asilomar, April 5-9, 1987 DETERMINATION OF THREE-DIMENSIONAL STRUCTURES OF PROTEINS IN SOLUTION A.M. Gronenborn and G.M. Clore Max-Planck Institut fur Biochemie, ~8033 Martinsried bei Munchen, F.R.G. The determination of 3D-structures of proteins in solution using NMR spectroscopy comprises three stages: (i) the assignment of proton resonances by 2D-techniques to demonstrate through-bond and through-space connectivities; (ii) the determination of a large number of short (< 5A) interproton distances using nuclear Overhauser effect (NOE) measurements; and (iii) the determination of the 3D-structure on the basis of these distances. Our approach for step (iii) has involved the use of restrained molecular dynamics. The principles of the restrained dynamics approach will be illustrated for model calculations on crambin (1,2) and examples from the set of 3D-structures in solution that we have determined to date will be presented: purothionin (3), phoratoxin (4), hirudin (5), the globular domain of histone H5 (6), growth hormone releasing factor (7), secretin and potato carboxypeptidase inhibitor. References: I. Brunger, A.T., Clore, G.M., Gronenborn, A.M. & Karplus, M. (1986) Proc° Natl. Acad. Sci. U.S.A. 83, 3801-3805 2 Clore, G.M. Brunger, A.T., Karplus, M. & Gronenborn, A.M. (1986) J. Mol. Biol. 191, 523-551 3 Clore, G.M., Nilges, M., Sukumaran, D.K., Brunger, A.T., Karplus, M. & Gronenborn, A.M. (1986) EMBO J. 5, 2729-2735 4 Clore, G.M., Sukumaran, D.K., Nilges, M. & Gronenborn, A.M. (1987) Biochemistry in press 5 Clore, G.M., Nilges, M., Sukumaran, D.K., Zarbock, J & Gronenborn, A.M. (1987) EMBO J. in press 6 Zarbock, J, Clore, G.M. & Gronenborn, A.M. (1986) Proc. Natl. Acad. Sci. U.S.A. 83, 7628-7632 7 Clore, G.M., Martin, S.R. & Gronenborn, A.M. (1986) J. Mol. Biol. 191, 553-561
Monday - AM STRUCTURE AND DYNAMICS USING COMPLETE RELAXATION MATRIX ANALYSIS OF 2D NOE SPECTRA Thomas L. James, Brandan Borgias, Ei-ichiro Suzuki, Ning Zhou, Anna Mafia Biannuci and Gerald Zon, Departments of Pharmaceutical Chemistry and Radiology, University of California, San Francisco, CA 94143 Of all possible techniques, 2D NMR has the greatest capability for structural characterization of moderate size molecules (_
Page 1 and 2: 28 th �� - 1987 Asilomar
Page 3 and 4: i 28tb Expcr menz t NhAR Cortfcrcnc
Page 5 and 6: Program for the 28th ENC April 5-0,
Page 7 and 8: Monday Evening 7:30 - 9:00 A. N. Ga
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Page 19: slte-dlrected mutagenesls experlmen
Page 23 and 24: Monday - AM NOE STUDIES Philip H. B
Page 25 and 26: Monday - PM The NMR Gyro: An Applic
Page 27 and 28: Monday - PM NMR for the Detection o
Page 29 and 30: Tuesday - AM SELECTIVE DATA SAMPLIN
Page 31 and 32: Tuesday - AM INDIRECT DETECTION OF
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Page 35 and 36: Tuesday - PM SUPPRESSION OF DIPOLAR
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Page 43 and 44: . . . 4. -2- D. J. Singel, R. D. Ke
Page 45 and 46: Wednesday - AM THE DETERmiNATION OF
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Page 49 and 50: Wednesday - AM Applications of Soli
Page 51 and 52: Notes
Page 53 and 54: Thursday - AM Gradient Transient Ef
Page 55 and 56: Thursday - AM PULSE SHAPING FOR TWO
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MF11 TELLURI~-I~5 AND CADMIUM-Ill N
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MF15 PHOSPHORUS POISONING OF THE AU
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MFI9 AN EFFICIENT STATOR/ROTOR ASSE
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MF23 - POSTERS NMR INVESTIGATIONS O
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MF27 MULTINUCLEAR SOLID-STATE NMR S
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MF31 SECOND OBSERVATION OF IH MASS
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MF35 RELAXATION MECHANISMS AND EFFE
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MF39 HIGH RESOLUTION DNP-NMR AND KN
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MF43 DESIGN AND USE OF A PULSE SHAP
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MF47 SOLID STATE NMR STUDIES OF ISO
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! 1.7 MF51 ULTRA-HIGH RESOLUTION IN
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MF55 DYNAMIC PARAMETERS FROM NONSEL
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MF59 THE CONE COIL - AN RF GRADIENT
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MF63 NON-INVASIVE SPIN LABELING OF
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MF67 MAGNETIC RESONANCE IMAGING WIT
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MF71 A DESIGN OF HOMOGENEOUS SELF-S
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MF75 NMR IMAGING USING CIRCULAR SIG
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MF79 IMAGING AND IN WVO SPECTROSCOP
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MK3 OLIGONUCLEOTIDE STRUC'I13RE ~ B
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MK7 IMPROVEMENTS OF THE 2D TRANSFER
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MKI1 THE STRUCTURE OF THE SUBTILISI
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MKI5 NA-23 NMR-INVISIBILITY IN LIVI
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MKI9 SEQUENTIAL INDIVIDUAL 1H NMR R
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MK23 MATER SUPPRESSION TECHNIQUES F
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MK27 QUANTITATIUN OF 1-D SPECTRA WI
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MK31 SYMMETRY RECOGNITION APPLIED T
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MK35 NETVORKING AND AUTOMATION IN T
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MK39 A Partial Excitation Method in
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MK43 MjECHANIStCSOFCOHEREHCETRANSFE
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MK47 AN IMPROVED CHORTLE PULSE SEQU
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o °~ tO. o .9,o Kiln - Poster Sess
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WF02 WF04 WF06 WF08 WF10 WF12 WF14
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WF66 WF68 WF70 WF72 WF74 WF76 WF78
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WK48 Presenter Rance, M. Title Impr
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WF4 FIXED FIELD GRADIENT NMR DIFFUS
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WF8 MULTIPLE ~ANTUH AND 129XE NMR S
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WFI2 DETERMINATION OF ENZYME-STEROI
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WF16 CHARACTERIZATION OF TRANSITION
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WF20 DESIGN OF AN EFFICIENT PROBE F
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WF24 VT CP/MAS NMR OF ANTIFERROMAGN
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WF28 DYNAMIC NUCLEAR POLARIZATION I
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WF32 SOLID STATE NMR OF PROTEINS P.
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WF36 A PROTON MAS NMR METHOD FOR DE
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WF40 NONAXIALLT SYMMETRIC DIPOLAR C
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WF44 PROTON DETECTED SIP-IH HETCOR
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WF4S SEGMENTAL DYNAMICS IN NYLON 66
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WF52 ANALYSIS OF CONPLBX NIXTURES B
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WF56 LOCALIZED PROTON DENSITY. RELA
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WF60 SENSITIVITY OF SURFACE COILS T
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WF64- POSTERS NMR FLOW IMAGING C. L
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WF68 The SWIFT Method for In Vlvo L
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WF72 THE DESCI~IPTII]N AND ELIMII~T
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WF76 RAPID ~ F R A M E IMAGING Kenn
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WF80 MULTIPLE QUANTUM FILTERING: US
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WK4 P.E.COSY, DOUBLE QUANTUM FILTER
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WK8 ISOTROPIC MIXING IN DNA Peter F
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WK12 - POSTERS QUANTITATIVE INTERPR
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WK16 MULTINUCLEAR SOLID STATE NMR S
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WK20 ImQm~ss ~ M~/TIDIM~SIGNAL ~ C
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WK24 BROADBAND HETERONUCLEAR DECOUP
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WK28 SELECTION OF COHERENCE TRANSFE
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WK32 C~4IC~L EXCHANGE IN METAL £X/
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WK3C LINEAR PREDICTION Z-TRANSFORM
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WK40 PULSE SHAPING FOR SOLVENT SUPP
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WK44 TWO-DIMENSIONAL POMMIE 13C NMR
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WK48 IMPROVED TECHNIQUES FOR THE AC
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Ackerman, J. L ........... MK25 Ada
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Lee, K.-B ................. WF2 Lei
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Zciglcr, R ................. MF27 Z
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Connie L. Ace Ethicon Inc. Route 22
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Alan Benesi Penn State University D
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Hark S. Brown Yale School of Hed. D
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Michael Cooper Lockheed MSC 0/48-92
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F. David Doty Doty Scientific Inc.
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James S. Frye Colorado State Univ D
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Herbert Gutowski University of Illi
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Edward S. Hsi Union Carbide Corp. P
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Rodney V. Kastrup Exxon Research &
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Guang-Huei Lee Sun Refining/Hkting
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John HcAutiffe Univ of Cincinnati O
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Robin A. Nissan Naval Weapons Cente
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Dattas L. Rabenstein Dept. of Chemi
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Ronald Sager Quantum Design 11568 S
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Robert Skarjune 3M Company Btdg 201
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R. Tearson See program Ann N. Thaye
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David E. Wemmer Univ of California
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Notes
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th  - 1987 - 51st ENC Conference

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