D. Roe

发表

PostDOCK: a structural, empirical approach to scoring protein ligand complexes.

C. Springer, H. Adalsteinsson, M. Young, 2005, Journal of medicinal chemistry.

Catalytic hydroxylation using chloroplatinum compounds

N. Devries, D. Roe, D. Thorn, 2002 .

Kinetics of Hexafluoropropylene Oxide Pyrolysis Studied by Gas‐Phase NMR. Kinetic Measurements Made Easy

D. Roe, P. Krusic, B. Smart, 1999 .

Identification of binding specificity-determining features in protein families.

Vincent De Sapio, Kevin B. Turner, S. P. Elmer, 2012, Journal of medicinal chemistry.

High resolution NMR techniques in catalysis

D. Roe, P. Krusic, B. Smart, 1998 .

Theory of Fourier transform ion cyclotron resonance mass spectroscopy: Response to frequency‐sweep excitation

A. Marshall, D. Roe, 1980 .

Fluoroacetate-mediated toxicity of fluorinated ethanes.

D. Roe, D. Keller, P. Lieder, 1996, Fundamental and applied toxicology : official journal of the Society of Toxicology.

Fluoroacetate-mediated toxicity of fluorinated ethanes.

D. Roe, D. Keller, P. Lieder, 1996 .

Dispersion versus absorption: spectral line shape analysis for radiofrequency and microwave spectrometry

A. Marshall, D. Roe, Alan G. Marshall, 1978 .

Synthesis, structural characterization and the first electroluminescent properties of tris- and bis-cycloiridiated complexes of sterically hindered electron-poor 2-(3,5-bis(trifluoromethyl)phenyl)-4-trifluoromethylpyridine.

Ying Wang, D. Roe, A. Ionkin, 2006, Dalton transactions.

Gas-phase NMR technique for studying the thermolysis of materials: thermal decomposition of ammonium perfluorooctanoate.

D. Roe, P. Krusic, 2004, Analytical chemistry.

Understanding and engineering enzymes for enhanced biofuel production.

J. Faulon, B. Simmons, R. Sapra, 2009 .

Determination of the complete 19F chemical shift tensor from the moments of the magnetic resonance lineshape: Fluoranil and 5-fluorouracil☆

A. MacKay, E. Burnell, A. Marshal, 1981 .

Gas-phase NMR studies of the thermolysis of perfluorooctanoic acid

D. Roe, P. Krusic, Alexander A. Marchione, 2005 .

Gas-Phase NMR for Chemical Reaction Kinetics

D. Roe, P. Krusic, Alexander A. Marchione, 2010 .

Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D.

I D Kuntz, A G Skillman, T J Ewing, 1997, Chemistry & biology.

Studies on Organoaluminum Precursors OP Aluminum Nitride Fibers

A. J. Vega, D. Roe, R. Staley, 1988 .

Mechanistic investigation of olefin insertion into the rhodium-hydrogen bond

D. Roe, 1983 .

Mechanistic Aspects of a Highly Regioselective Catalytic Alkene Hydroformylation using a Rhodium Chelating Bis(phosphite) Complex

Bahram Moasser, W. Gladfelter, D. Roe, 1995 .

Polymer additives mixture analysis using pulsed‐field gradient NMR spectroscopy

C. Larive, D. Roe, E. McCord, 1998 .

Structure and Solution Dynamics of [(Ph 3 P) 2 Pd(Ph)(FHF)]

D. Roe, W. Marshall, V. Grushin, 2000 .

High resolution NMR techniques in catalysis

D. Roe, P. Krusic, B. Smart, 1998 .

Synthesis of the new metalloligands [η6-(PPh2)xC6H6−x]Cr(CO)2(L) [x = 1,2; L = CO and PR3] and some rhodium(I) complexes

M. E. Wright, D. Roe, R. Baker, 1992 .

Fluorinated macrocyclic ethers as fluoride ion hosts. Novel structures and dynamic properties

David A. Dixon, Richard L. Harlow, Joseph C. Calabrese, 1990 .

.beta.-Hydride elimination from methoxo vs. ethyl ligands: thermolysis of (DPPE)Pt(OCH3)2, (DPPE)Pt(CH2CH3)(OCH3) and (DPPE)Pt(CH2CH3)2

J. Bercaw, D. Roe, W. Tam, 1986 .

A novel mechanism for inhibition of HIV-1 reverse transcriptase.

Irwin D Kuntz, Stephen H Hughes, Robert J Fisher, 2002, Bioorganic chemistry.

Reaction of nickel polymerization catalysts with carbon monoxide

D. Roe, S. D. Ittel, U. Klabunde, 1987 .

.beta.-Alkyl transfer in a lanthanide model for chain termination

D. Roe, P. L. Watson, 1982 .

The slip-fold distortion of .pi.-bound indenyl ligands. Dynamic NMR and x-ray crystallographic studies of (.eta.-indenyl)RhL2 complexes

D. Roe, J. Calabrese, T. Marder, 1987 .

The F/Ph rearrangement reaction of [(Ph3P)3RhF], the fluoride congener of Wilkinson's catalyst.

Karen M. Bloch, V. Bakhmutov, D. Roe, 2005, Journal of the American Chemical Society.

Conversion of a (methoxymethyl)iridium(I) acetylene complex to a metallacyclobutene iridium(III) complex. Crystal and molecular structures of Ir(CH2OMe)(p-tol-C.tplbond.C-p-tol)(PMe3)3 and [cyclic] fac-Ir[CH2C(p-tol):C(p-tol)]Br(PMe3)3 (p-tol = p-tolyl)

D. Roe, D. Thorn, J. Calabrese, 1984 .

Homogeneous Models for Mechanisms of Surface Reactions: Propene Ammoxidation

W. A. Nugent, D. Roe, W. C. Fultz, 1988 .

Homogeneous models for propylene ammoxidation. 1. Tungsten(VI) imido complexes as models for the active sites

W. A. Nugent, D. Roe, W. C. Fultz, 1985 .

Syntheses, carbonylations, and dihydrogen exchange studies of monomeric and dimeric silox ([sup 1]Bu[sub 3]SiO[sup [minus]]) hydrides of tantalum. Structure of [(silox)[sub 2]TaH[sub 2]][sub 2]

G. Duyne, D. Roe, P. T. Wolczanski, 1993 .

ETHYLENE)ETHYLNICKEL CYANIDE COMPLEX INTERMEDIATE IN CATALYTIC HYDROCYANATION OF ETHYLENE. REDUCTIVE ELIMINATION BY AN ASSOCIATIVE PROCESS

D. Roe, R. Mckinney, 1985 .

The mechanism of nickel-catalyzed ethylene hydrocyanation. Reductive elimination by an associative process

D. Roe, R. Mckinney, 1986 .

Direct determination of the barrier to edge inversion at trivalent phosphorus: verification of the edge inversion mechanism

A. J. Arduengo, D. Dixon, D. Roe, 1986 .

β-Hydride Elimination from Methoxo vs. Ethyl Ligands: Thermolysis of (DPPE)Pt(OCH3)2, (DPPE)Pt(CH2CH3)(OCH3) and (DPPE)Pt(CH2CH3)2.

J. Bercaw, D. Roe, W. Tam, 1986 .

Dethiobiotin synthetase: the carbonylation of 7,8-diaminonanoic acid proceeds regiospecifically via the N7-carbamate.

G. Lorimer, A. Nudelman, A. Rendina, 1995, Biochemistry.

Fluxionality of [(Ph3P)3M(X)] (M = Rh, Ir). The red and orange forms of [(Ph3P)3Ir(Cl)]. Which phosphine dissociates faster from Wilkinson's catalyst?

D. Roe, W. Marshall, S. Macgregor, 2010, Journal of the American Chemical Society.

Fluxionality of [(Ph3P)3Rh(X)]: the extreme case of X = CF3.

D. Roe, W. Marshall, S. Macgregor, 2009, Journal of the American Chemical Society.

Photochemical activation of molecular hydrogen by Fe(CO)5

D. Roe, P. Krusic, David J. Jones, 1986 .

Edge inversion barrier at a four-coordinate main group IV center

A. J. Arduengo, D. Dixon, D. Roe, 1988 .

Kinetics of the anodic dimerization of 4,4'-dimethoxystilbene by the rotating ring-disk electrode

D. Roe, H. Schaefer, Gerd Burgbacher, 1979 .

EPR study of hindered internal rotation in alkyl-fullerene (C60) radicals

E. Johnston, D. Roe, P. Krusic, 1993 .

Mechanisms of catalyst poisoning in palladium-catalyzed cyanation of haloarenes. remarkably facile C-N bond activation in the [(Ph3P)4Pd]/[Bu4N]+ CN- system.

D. Roe, W. Marshall, S. Macgregor, 2008, Journal of the American Chemical Society.

Electron spin resonance and molecular orbital study of binuclear phosphido-bridged iron carbonyl radicals

D. Roe, P. Krusic, J. Calabrese, 1986 .

The chemistry of tetrakis(trifluoromethyl)cyclopentadienone

M. Burk, R. Harlow, D. Roe, 1991 .

Halometal derivatives of W12PO403- and related tungsten-183 NMR studies

P. Domaille, D. Roe, W. Knoth, 1983 .

Chemistry of Unique Chiral Olefins. 2. Unexpected Thermal Racemization of cis-1,1‘,2,2‘,3,3‘,4,4‘-Octahydro-4,4‘- biphenanthrylidene

Akira Saito, Wolter F. Jager, Ben de Lange, 1997 .

Sapphire NMR tube for high-resolution studies at elevated pressure

D. Roe, 1985 .

Dispersion versus absorption (DISPA): Modulation broadening and instrumental distortions in electron paramagnetic resonance lineshapes

F. G. Herring, A. Marshall, D. Roe, 1980 .

Synthesis, structures, and conformation dynamics of pyrazolotetrathiepins and related compounds studied by X-ray crystallography, dynamic NMR, and molecular orbital calculations

D. Dixon, R. Harlow, D. Roe, 1987 .

Synthesis, Structures, and Conformation Dynamics of Pyrazolotetrathiepins and Related Compounds Studied by X-Ray Crystallography, Dynamic NMR, and Molecular Orbital Calculations.

D. Dixon, R. Harlow, D. Roe, 1987 .

Transition-metal-catalyzed carbon-carbon bond formation via carbon-hydrogen activation. Intermolecular hydroacylation: the addition of aldehydes to alkenes

D. Roe, D. Milstein, T. Marder, 1988 .

Predicting protein-protein interactions using signature products

Jean-Loup Faulon, Diana C. Roe, Shawn Martin, 2005, Bioinform..

Identification of novel small molecules that bind to two different sites on the surface of tetanus toxin C fragment.

V. Krishnan, F. Lightstone, L. Zeller, 2002, Chemical research in toxicology.

Chemoenzymatic Synthesis of Glycolic Acid

Thomas Foo, Shijun Wu, M. Payne, 2007 .

Computational approaches for identification of conserved/unique binding pockets in the A chain of ricin

Diana C. Roe, Adam Zemla, Joseph S. Schoeniger, 2005, Bioinform..

Finding potential DNA-binding compounds by using molecular shape

Diana C. Roe, Irwin D. Kuntz, Peter A. Kollman, 1994, J. Comput. Aided Mol. Des..

1-Vinyl-1,2,2,3,3-pentafluorocyclopropane: an extraordinarily rapid vinylcyclopropane rearrangement

Zhenqiang Yang, D. Roe, P. Krusic, 2002 .

1-Vinyl-1,2,2,3,3-pentafluorocyclopropane: An Extraordinarily Rapid Vinylcyclopropane Rearrangement.

Zhenqiang Yang, D. Roe, P. Krusic, 2003 .

HYDROGENATION OF FLUOROOLEFINS STUDIED BY GAS PHASE NMR : A NEW TECHNIQUE FOR HETEROGENEOUS CATALYSIS

D. Roe, P. Krusic, B. Smart, 1996 .

Fluorine nuclear relaxation studies of p-trifluoromethylbenzenesulfonyl-.alpha.-chymotrypsin

J. T. Gerig, D. Roe, D. T. Loehr, 1979 .

Selective fluorine-proton nuclear Overhauser effects in 4-trifluoromethylbenzenesulfonyl-.alpha.-chymotrypsin

J. T. Gerig, D. Roe, K. F. Luk, 1979 .

Evidence for multiple forms of p-trifluoromethylbenzenesulfonyl-α-chymotrypsin

J. T. Gerig, D. Roe, M. Ando, 1980 .

Multiple forms of p-trifluoromethylbenzenesulphonyl-α-chymotrypsin in solution

J. T. Gerig, D. Roe, M. L. Maddox, 1975 .

High-pressure NMR studies of CO exchange with cobalt carbonyl species

D. Roe, 1987 .

The Characterization of HRh(CO)2I3- and EtCORh(CO)2I3-: Two Key Intermediates in Rhodium-Catalyzed Carbonylation of Ethylene

D. Roe, E. Bunel, R. Sheridan, 1994 .

Identification of novel small molecule ligands that bind to tetanus toxin.

F. Lightstone, A. K. Singh, R. Balhorn, 2000, Chemical research in toxicology.

Dispersion versus absorption: analysis of line-broadening mechanisms in nuclear magnetic resonance spectrometry

A. Marshall, D. Roe, Alan G. Marshall, 1978 .

BUILDER v.2: Improving the chemistry of a de novo design strategy

Diana C. Roe, Irwin D. Kuntz, I. Kuntz, 1995, J. Comput. Aided Mol. Des..

Molecular Diversity in Site-focused Libraries

Diana C. Roe, D. Roe, 2002 .

Automated site-directed drug design using molecular lattices

Conrad C. Huang, Thomas E. Ferrin, Robert Langridge, 1992 .

Computational approaches for identification of conserved/unique binding pockets in the A chain of ricin

A. Zemla, J. Schoeniger, R. Balhorn, 2005, Bioinform..

Structural Studies of a Borane-Modified Phosphate Diester Linkage: Ab Initio Calculations on the Dimethylboranophosphate Anion and the Single-Crystal X-ray Structure of Its Diisopropylammonium Salt.

M. Colvin, D. Roe, B. Shaw, 1998, Inorganic chemistry.

An NMR structural study of 2‐fluoropyridine dissolved in a nematic solvent

E. Burnell, A. Marshall, D. Roe, 1979 .