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1
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0344315216
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Current address: Biology and Biotechnology Research Program, P.O. Box 808, L-452, Lawrence Livermore National Laboratories, Livermore, CA 94550.
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Current address: Biology and Biotechnology Research Program, P.O. Box 808, L-452, Lawrence Livermore National Laboratories, Livermore, CA 94550.
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2
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85023100437
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The effect of geminal substitution ring size and rotamer distribution on the intramolecular nucleophilic catalysis of the hydrolysis of monophenyl esters of dibasic acids and the solvolysis of the intermediate anhydrides
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Bruice, T. C.; Pandit, U. K. The Effect of Geminal Substitution Ring Size and Rotamer Distribution on the Intramolecular Nucleophilic Catalysis of the Hydrolysis of Monophenyl Esters of Dibasic Acids and the Solvolysis of the Intermediate Anhydrides. J. Am. Chem. Soc. 1960, 82, 5858-5865.
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Bruice, T.C.1
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3
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0000865822
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Stereopopulation control. 9. Rate and equilibrium enhancement in the lactonization of (o-Hydroxyphenyl)acetic acids
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and references therein
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Separation of ground state and transition state effects in intramolecular and enzymatic reactions. 2. A theoretical study of the formation of transition states in cyclic anhydride formation
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Lightstone, F. C.; Bruice, T. C. Separation of Ground State and Transition State Effects in Intramolecular and Enzymatic Reactions. 2. A Theoretical Study of the Formation of Transition States in Cyclic Anhydride Formation. J. Am. Chem. Soc. 1997, 119, 9103-9113.
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Lightstone, F.C.1
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10
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0032540681
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n2 displacement of Cl-from 1,2-dichloroethane at the active site of xanthobacter autotrophicus haloalkane dehalogenase
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N2 Displacement of Cl-from 1,2-Dichloroethane at the Active site of Xanthobacter Autotrophicus Haloalkane Dehalogenase. J. Am. Chem. Soc. 1998, 120, 5611-5621.
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Lightstone, F.C.1
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12
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0032573171
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On the electronic nature of low-barrier hydrogen bonds
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Schiøtt, B.; Iversen, B. B.; Madsen, G. K. H.; Bruice, T. C. On the Electronic Nature of Low-Barrier Hydrogen Bonds. Proc. Natl. Acad. Sci. U.S.A. 1998, 95, 12799-12802.
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Stochasitc exploration of molecular mechanics energy surfaces. Hunting for the global minimum
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Saunders, M.1
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Molecular mechanics (MM3) studies of carboxylic acids and esters
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Allinger, N. L.; Zhu, Z.-Q. S.; Chen, K. Molecular Mechanics (MM3) Studies of Carboxylic Acids and Esters. J. Am. Chem. Soc. 1992, 114, 6120-6133.
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Ring closure reactions of bifunctional chain molecules
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Illuminati, G.1
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Enthalpy and entropy in ring closure reactions
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Lightstone, F. C.; Bruice, T. C. Enthalpy and Entropy in Ring Closure Reactions. Bioorg. Chem. 1998, 26, 193-199.
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Lightstone, F.C.1
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18
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0000595394
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The compensation in △H‡ and △S‡ accompanying the conversion of lower order nucleophilic displacement reactions to higher order catalytic processes. The temperature dependence of the hydrazinolysis and imidazole-catalyzed hydrolysis of substituted phenyl acetates
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Bruice, T. C.; Benkovic, S. J. The Compensation in △H‡ and △S‡ Accompanying the Conversion of Lower Order Nucleophilic Displacement Reactions to Higher Order Catalytic Processes. The Temperature Dependence of the Hydrazinolysis and Imidazole-Catalyzed Hydrolysis of Substituted Phenyl Acetates. J. Am. Chem. Soc. 1964, 86, 418-426.
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Bruice, T.C.1
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36549091139
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Self-consistent molecular orbital methods 25: Supplementary functions for Gaussian basis sets
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84986468715
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Efficient diffuse function-augmented basis set for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F
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Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Shleyer, P. v. R. Efficient Diffuse Function-Augmented Basis Set for Anion Calculations. III. The 3-21+G Basis Set for First-Row Elements, Li-F. J. Comput. Chem. 1983, 4, 294-301.
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An improved algorithm for reaction path following
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Solvent effects on 1,2-dihaloethane gauche/trans ratios
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Wiberg, K. B.; Keith, T. A.; Frisch, M. J.; Murcko, M. Solvent Effects on 1,2-Dihaloethane Gauche/Trans Ratios. J. Phys. Chem. 1995, 99, 9072-9079.
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0000978794
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Amides. 3. Experimental and theoretical studies of the effect of the medium on the rotational barriers for N, N.-Dimethylforamide and N, N.-Dimethylacetamide
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Wiberg, K. B.; Rablen, P. R.; Rush, D. J.; Keith, T. A. Amides. 3. Experimental and Theoretical Studies of the Effect of the Medium on the Rotational Barriers for N, N.-Dimethylforamide and N, N.-Dimethylacetamide. J. Am. Chem. Soc. 1995, 117, 42.
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Solvent effects. 6. A comparison between gas phase and solution acidities
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Wiberg, K. B.; Castejon, H.; Keith, T. A. Solvent Effects. 6. A Comparison Between Gas Phase and Solution Acidities. J. Comput. Chem. 1996, 17, 185-190.
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Density-functional thermochemistry. III. The role of exact exchange
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+ and the implications for the catalytic mechanism of formate dehydrogenase
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+ and the Implications for the Catalytic Mechanism of Formate Dehydrogenase. J. Am. Chem. Soc. 1998, 720, 7192-7200.
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Schiøtt, B.1
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0030767647
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A theoretical examination of the factors controlling the catalytic efficiency of a transmethylation enzyme: Catechol O-Methyltransferase
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Zheng, Y. J.; Bruice, T. C. A Theoretical Examination of the Factors Controlling the Catalytic Efficiency of a Transmethylation Enzyme: Catechol O-Methyltransferase. J. Am. Chem. Soc. 1997, 119, 8137-8145.
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Zheng, Y.J.1
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0027280086
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Refinded X-ray structures of haloalkane dehalogenase at pH 6.2 and pH 8.2 and implications for the reaction mechanism
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Verschueren, K. H. G.; Franken, S. M.; Rozeboom, H. J.; Kalk, K. H.; Dijkstra, B. W. Refinded X-ray Structures of Haloalkane Dehalogenase at pH 6.2 and pH 8.2 and Implications for the Reaction Mechanism. J. Mol. Biol. 1993, 232, 856-872.
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0029011701
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A second generation force field for the simulation of proteins and nucleic acids
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Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A Second Generation Force Field For the Simulation of Proteins and Nucleic Acids. J. Am. Chem. Soc. 1995, 117, 5179-5197.
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Optimization of parameters for semiempirical methods. I. Methods
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Stewart, J.J.P.1
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0001280101
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Kinetic importance of conformations of nicotinamide adenine dinucleotide in the reactions of dehydrogenase enzymes
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Almarsson, Ö.; Karaman, R.; Bruice, T. C. Kinetic Importance of Conformations of Nicotinamide Adenine Dinucleotide in the Reactions of Dehydrogenase Enzymes. J. Am. Chem. Soc. 1992, 114, 8702-8704.
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0000500410
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Evaluation of the factors influencing reactivity and stereospecificity in NAD(P)H dependent dehydrogenase enzymes
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Almarsson, Ö.; Bruice, T. C. Evaluation of the Factors Influencing Reactivity and Stereospecificity in NAD(P)H Dependent Dehydrogenase Enzymes. J. Am. Chem. Soc. 1993, 115, 2125-2138.
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0000286714
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Mechanism of one-electron oxidation of NAD(P)H and function of NADPH bound to catalase
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Almarsson, Ö.; Sinha, A.; Gopinath, E.; Bruice, T. C. Mechanism of One-Electron Oxidation of NAD(P)H and Function of NADPH Bound to Catalase. J. Am. Chem. Soc. 1993, 115, 7093-7102.
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Almarsson, O.1
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