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1

Quantum Chemical Studies of Mechanisms for Metalloenzymes

Blomberg, Margareta R. A., Borowski, Tomasz, Himo, Fahmi, Liao, Rong-Zhen, Siegbahn, Per E. M.

Journal:

Chemical Reviews

Année:

2014

Langue:

english

Fichier:

PDF, 21.56 MB

english, 2014

2

A Theoretical Study of the UV/Visible Absorption and Emission Solvatochromic Properties of Solvent-Sensitive Dyes

Wen-Ge Han, Tiqing Liu, Fahmi Himo, Alexei Toutchkine, Donald Bashford, Klaus M. Hahn, Louis Noodleman

Journal:

Année:

2003

Langue:

english

Fichier:

PDF, 311 KB

english, 2003

3

Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates

Himo, Fahmi, Lovell, Timothy, Hilgraf, Robert, Rostovtsev, Vsevolod V., Noodleman, Louis, Sharpless, K. Barry, Fokin, Valery V.

Journal:

Journal of the American Chemical Society

Année:

2005

Langue:

english

Fichier:

PDF, 332 KB

english, 2005

4

Why Is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zinc(II) Salts?

Himo, Fahmi, Demko, Zachary P., Noodleman, Louis, Sharpless, K. Barry

Journal:

Journal of the American Chemical Society

Année:

2003

Langue:

english

Fichier:

PDF, 115 KB

english, 2003

5

The Direct Catalytic Asymmetric α-Aminooxylation Reaction: Development of Stereoselective Routes to 1,2-Diols and 1,2-Amino Alcohols and Density Functional Calculations

Armando Córdova, Henrik Sundén, Anders Bøgevig, Mikael Johansson, Fahmi Himo

Journal:

Chemistry - A European Journal

Année:

2004

Langue:

english

Fichier:

PDF, 398 KB

english, 2004

6

Quantum Chemical Studies of Radical-Containing Enzymes

Fahmi Himo, Per E. M. Siegbahn

Journal:

Année:

2003

Fichier:

PDF, 69 KB

2003

7

Quantum Chemical Studies of Intermediates and Reaction Pathways in Selected Enzymes and Catalytic Synthetic Systems

Louis Noodleman, Timothy Lovell, Wen-Ge Han, Jian Li, Fahmi Himo

Journal:

Année:

2004

Fichier:

PDF, 52 KB

2004

8

Enzyme-Like Catalysis via Ternary Complex Mechanism: Alkoxy-Bridged Dinuclear Cobalt Complex Mediates Chemoselective O-Esterification over N-Amidation

Hayashi, Yukiko, Santoro, Stefano, Azuma, Yuki, Himo, Fahmi, Ohshima, Takashi, Mashima, Kazushi

Journal:

Journal of the American Chemical Society

Année:

2013

Langue:

english

Fichier:

PDF, 1.38 MB

english, 2013

9

Quantum Chemical Studies of Intermediates and Reaction Pathways in Selected Enzymes and Catalytic Synthetic Systems

Noodleman, Louis, Lovell, Timothy, Han, Wen-Ge, Li, Jian, Himo, Fahmi

Journal:

Chemical Reviews

Année:

2004

Langue:

english

Fichier:

PDF, 1.04 MB

english, 2004

10

Quantum Chemical Studies of Radical-Containing Enzymes

Himo, Fahmi, Siegbahn, Per E. M.

Journal:

Chemical Reviews

Année:

2003

Langue:

english

Fichier:

PDF, 769 KB

english, 2003

11

Nucleophilic Substitution of the Hydroxyl Group in Stereogenic Alcohols with Chirality Transfer

Bunrit, Anon, Dahlstrand, Christian, Srifa, Pemikar, Olsson, Sandra, Huang, Genping, Biswas, Srijit, Himo, Fahmi, Samec, Joseph

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 1.10 MB

english, 2015

12

Elucidation of Mechanisms and Selectivities of Metal-Catalyzed Reactions using Quantum Chemical Methodology

Santoro, Stefano, Kalek, Marcin, Huang, Genping, Himo, Fahmi

Journal:

Accounts of Chemical Research

Année:

2016

Langue:

english

Fichier:

PDF, 5.00 MB

english, 2016

13

Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins

Fahmi Himo, Leif A. Eriksson, Margareta R. A. Blomberg, Per E. M. Siegbahn

Journal:

International Journal of Quantum Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 180 KB

english, 2000

14

Density Functional Theory Study of the Cinchona Thiourea- Catalyzed Henry Reaction: Mechanism and Enantioselectivity

Peter Hammar, Tommaso Marcelli, Henk Hiemstra, Fahmi Himo

Journal:

Advanced Synthesis & Catalysis

Année:

2007

Langue:

english

Fichier:

PDF, 1.11 MB

english, 2007

15

Origin of Enantioselectivity in the Organocatalytic Reductive Amination of α-Branched Aldehydes

Tommaso Marcelli, Peter Hammar, Fahmi Himo

Journal:

Advanced Synthesis & Catalysis

Année:

2009

Langue:

english

Fichier:

PDF, 344 KB

english, 2009

16

Enantioselective Conjugate Silyl Additions to α,β-Unsaturated Aldehydes Catalyzed by Combination of Transition Metal and Chiral Amine Catalysts

Ismail Ibrahem, Stefano Santoro, Fahmi Himo, Armando Córdova

Journal:

Advanced Synthesis & Catalysis

Année:

2011

Langue:

english

Fichier:

PDF, 409 KB

english, 2011

17

The Origin of Stereoselectivity in Primary Amino Acid Catalyzed Intermolecular Aldol Reactions

Arianna Bassan, Weibiao Zou, Efraim Reyes, Fahmi Himo, Armando Córdova

Journal:

Angewandte Chemie

Année:

2005

Langue:

english

Fichier:

PDF, 170 KB

english, 2005

18

Enantioselective Organocatalytic Hydrophosphination of α,β-Unsaturated Aldehydes

Ismail Ibrahem, Ramon Rios, Jan Vesely, Peter Hammar, Lars Eriksson, Fahmi Himo, Armando Córdova

Journal:

Angewandte Chemie

Année:

2007

Langue:

english

Fichier:

PDF, 208 KB

english, 2007

19

The Origin of Stereoselectivity in Primary Amino Acid Catalyzed Intermolecular Aldol Reactions

Arianna Bassan, Weibiao Zou, Efraim Reyes, Fahmi Himo, Armando Córdova

Journal:

Angewandte Chemie International Edition

Année:

2005

Langue:

english

Fichier:

PDF, 171 KB

english, 2005

20

Enantioselective Organocatalytic Hydrophosphination of α,β-Unsaturated Aldehydes

Ismail Ibrahem, Ramon Rios, Jan Vesely, Peter Hammar, Lars Eriksson, Fahmi Himo, Armando Córdova

Journal:

Angewandte Chemie International Edition

Année:

2007

Langue:

english

Fichier:

PDF, 209 KB

english, 2007

21

Theoretical Study of the Full Reaction Mechanism of Human Soluble Epoxide Hydrolase

Kathrin H. Hopmann, Fahmi Himo

Journal:

Chemistry - A European Journal

Année:

2006

Langue:

english

Fichier:

PDF, 698 KB

english, 2006

22

Theoretical Investigation of the Reaction Mechanism of the Dinuclear Zinc Enzyme Dihydroorotase

Rong-Zhen Liao, Jian-Guo Yu, Frank M. Raushel, Fahmi Himo

Journal:

Chemistry - A European Journal

Année:

2008

Langue:

english

Fichier:

PDF, 484 KB

english, 2008

23

Phosphoric Acid Catalyzed Enantioselective Transfer Hydrogenation of Imines: A Density Functional Theory Study of Reaction Mechanism and the Origins of Enantioselectivity

Tommaso Marcelli, Peter Hammar, Fahmi Himo

Journal:

Chemistry - A European Journal

Année:

2008

Langue:

english

Fichier:

PDF, 734 KB

english, 2008

24

Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates.

Fahmi Himo, Timothy Lovell, Robert Hilgraf, Vsevolod V. Rostovtsev, Louis Noodleman, K. Barry Sharpless, Valery V. Fokin

Journal:

Année:

2005

Fichier:

PDF, 30 KB

2005

25

ChemInform Abstract: Enantioselective Conjugate Silyl Additions to α,β-Unsaturated Aldehydes Catalyzed by Combination of Transition Metal and Chiral Amine Catalysts.

Ismail Ibrahem, Stefano Santoro, Fahmi Himo, Armando Cordova

Journal:

Année:

2011

Fichier:

PDF, 42 KB

2011

26

ChemInform Abstract: Cationic Cyclization of 2-Alkenyl-1,3-dithiolanes: Diastereoselective Synthesis of trans-Decalins.

Sylvie Goncalves, Stefano Santoro, Marc Nicolas, Alain Wagner, Philippe Maillos, Fahmi Himo, Rachid Baati

Journal:

Année:

2011

Fichier:

PDF, 34 KB

2011

27

Theoretical Investigation of the Second-Shell Mechanism of Nitrile Hydratase

Kathrin H. Hopmann, Fahmi Himo

Journal:

European Journal of Inorganic Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 576 KB

english, 2008

28

On the Role of Tyrosine as Catalytic Base in Nitrile Hydratase

Kathrin H. Hopmann, Fahmi Himo

Journal:

European Journal of Inorganic Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 653 KB

english, 2008

29

Theoretical Study of the RNA Hydrolysis Mechanism of the Dinuclear Zinc Enzyme RNase Z

Rong-Zhen Liao, Fahmi Himo, Jian-Guo Yu, Ruo-Zhuang Liu

Journal:

European Journal of Inorganic Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 730 KB

english, 2009

30

Reaction of Carboxylic Acids with Isocyanides: A Mechanistic DFT Study

Tommaso Marcelli, Fahmi Himo

Journal:

European Journal of Organic Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 239 KB

english, 2008

31

Quantum chemical modeling of enzymatic reactions: The case of histone lysine methyltransferase

Polina Georgieva, Fahmi Himo

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 725 KB

english, 2010

32

The reaction mechanism of phenylethanolamine N-methyltransferase: A density functional theory study

Polina Georgieva, Qian Wu, Michael J. McLeish, Fahmi Himo

Journal:

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

Année:

2009

Langue:

english

Fichier:

PDF, 990 KB

english, 2009

33

Quantum chemical modeling of enzymatic reactions: The case of 4-oxalocrotonate tautomerase

Robin Sevastik, Fahmi Himo

Journal:

Bioorganic Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 821 KB

english, 2007

34

Density functional theory study of the reaction mechanism of the DNA repairing enzyme alkylguanine alkyltransferase

Polina Georgieva, Fahmi Himo

Journal:

Chemical Physics Letters

Année:

2008

Langue:

english

Fichier:

PDF, 307 KB

english, 2008

35

Reaction mechanism of the binuclear zinc enzyme glyoxalase II – A theoretical study

Shi-Lu Chen, Wei-Hai Fang, Fahmi Himo

Journal:

Journal of Inorganic Biochemistry

Année:

2009

Langue:

english

Fichier:

PDF, 678 KB

english, 2009

36

Dipeptide hydrolysis by the dinuclear zinc enzyme human renal dipeptidase: Mechanistic insights from DFT calculations

Rong-Zhen Liao, Fahmi Himo, Jian-Guo Yu, Ruo-Zhuang Liu

Journal:

Journal of Inorganic Biochemistry

Année:

2010

Langue:

english

Fichier:

PDF, 1.15 MB

english, 2010

37

Tungsten-dependent formaldehyde ferredoxin oxidoreductase: Reaction mechanism from quantum chemical calculations

Rong-Zhen Liao, Jian-Guo Yu, Fahmi Himo

Journal:

Journal of Inorganic Biochemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.80 MB

english, 2011

38

Density functional theory study of the stereoselectivity in small peptide-catalyzed intermolecular aldol reactions

Peter Hammar, Armando Córdova, Fahmi Himo

Journal:

Tetrahedron: Asymmetry

Année:

2008

Langue:

english

Fichier:

PDF, 733 KB

english, 2008

39

Ab initio g-tensor calculations of the thioether substituted tyrosyl radical in galactose oxidase

Maria Engström, Fahmi Himo, Hans Ågren

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 114 KB

english, 2000

40

Stability of protein-bound glycyl radical: a density functional theory study

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 187 KB

english, 2000

41

Density functional theory study of the canthaxanthin and other carotenoid radical cations

Jing-Dong Guo, Yi Luo, Fahmi Himo

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 272 KB

english, 2002

42

Tyrosyl radical in galactose oxidase not strongly perturbed by cysteine cross-link

Fahmi Himo, Gerald T Babcock, Leif A Eriksson

Journal:

Chemical Physics Letters

Année:

1999

Langue:

english

Fichier:

PDF, 97 KB

english, 1999

43

Density functional methods applied to metalloenzymes

Timothy Lovell, Fahmi Himo, Wen-Ge Han, Louis Noodleman

Journal:

Coordination Chemistry Reviews

Année:

2003

Langue:

english

Fichier:

PDF, 742 KB

english, 2003

44

Insights into properties and energetics of iron–sulfur proteins from simple clusters to nitrogenase

Louis Noodleman, Timothy Lovell, Tiqing Liu, Fahmi Himo, Rhonda A Torres

Journal:

Current Opinion in Chemical Biology

Année:

2002

Langue:

english

Fichier:

PDF, 975 KB

english, 2002

45

Quantum chemical modeling of enzyme active sites and reaction mechanisms

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2006

Langue:

english

Fichier:

PDF, 299 KB

english, 2006

46

Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase

Shi-Lu Chen, Wei-Hai Fang, Fahmi Himo

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2008

Langue:

english

Fichier:

PDF, 587 KB

english, 2008

47

Theoretical Study of Asymmetric Transfer Hydrogenation of Ketones Catalyzed by Amino Acid-Derived Rhodium Complexes

Mikael Nordin, Dr. Rong-Zhen Liao, Dr. Katrin Ahlford, Prof. Hans Adolfsson, Prof. Fahmi Himo

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 3.33 MB

english, 2012

48

Mechanisms of Tetrazole Formation by Addition of Azide to Nitriles

Himo, Fahmi, Demko, Zachary P., Noodleman, Louis, Sharpless, K. Barry

Journal:

Journal of the American Chemical Society

Année:

2002

Langue:

english

Fichier:

PDF, 166 KB

english, 2002

49

Structure–Reactivity Relationship Studies for Guanidine-Organocatalyzed Direct Intramolecular Aldolization of Ketoaldehydes

Dr. Cynthia Ghobril, Dr. Peter Hammar, Dr. Sanjeevarao Kodepelly, Prof. Dr. Bernard Spiess, Dr. Alain Wagner, Prof. Dr. Fahmi Himo, Dr. Rachid Baati

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 605 KB

english, 2010

50

The quantum chemical cluster approach for modeling enzyme reactions

Per E.M. Siegbahn, Fahmi Himo

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Année:

2011

Langue:

english

Fichier:

PDF, 502 KB

english, 2011