List of Publications

(Updated 9 Nov 2017)

142.
Masoud Kazemi, Jaka Sočan, Fahmi Himo, Johan Åqvist,
Mechanistic Alternatives for Peptide Bond Formation on the Ribosome,
2017, submitted.
141.
Youai Qiu, Abraham Mendoza, Fahmi Himo, Marcin Kalek, Jan-E. Bäckvall,
Mechanistic Insight into Enantioselective Palladium-Catalyzed Oxidative Carbocyclization–Borylation of Enallenes,
2017, submitted.
140.
Arnar Guðmundsson, Karl P.J. Gustafson, Binh Khanh Mai, Bin Yang, Fahmi Himo, Jan-E. Bäckvall,
Efficient Formation of 2,3-Dihydrofurans via Iron-Catalyzed Cycloisomerization of α-Allenols,
2017, submitted.
139.
Stefano Santoro, Fahmi Himo,
Mechanism and Selectivity of Rhodium-Catalyzed C-H Bond Arylation of Indoles,
Int. J. Quant. Chem. 2017, in press.
[link]
138.
Henrik Daver, Jeremy N. Harvey, Julius Rebek, Jr., Fahmi Himo,
Quantum Chemical Modeling of Cycloaddition Reaction in a Self-Assembled Capsule,
J. Am. Chem. Soc. 2017, 139, 15494–15503.
[[link]] Open Access
137.
Genping Huang, Colin Diner, Kálmán J. Szabó, Fahmi Himo,
Mechanism and Stereoselectivity of BINOL-Catalyzed Allylboration of Skatoles,
Org. Lett. 2017, 19, 5904–5907.
[link]
136.
Stefan E. Payer, Stephen A. Marshall, Natalie Bärland, Xiang Sheng, Tamara Reiter, Andela Đordić, Georg Steinkellner, Christiane Wuensch, Susann Kaltwasser, Karl Fisher, Stephen E. J. Rigby, Peter Macheroux, Janet Vonck, Karl Gruber, Kurt Faber, Fahmi Himo, David Leys, Tea Pavkov-Keller, Silvia M. Glueck,
Regioselective para-Carboxylation of Catechols by a Prenylated Flavin Dependent Decarboxylase,
Angew. Chem. Int. Ed. 2017, 56, 13893-13897.
[[link]] Open Access
135.
Sara Moa, Fahmi Himo,
Quantum Chemical Study of Mechanism and Stereoselectivity of Secondary Alcohol Dehydrogenase,
J. Inorg. Biochem. 2017, 175, 259-266.
[link]
134.
Marcin Kalek, Fahmi Himo,
Mechanism and Selectivity of Cooperatively-Catalyzed Meyer-Schuster Rearrangement/Tsuji-Trost Allylic Substitution. Evaluation of Synergistic Catalysis by Means of Combined DFT and Kinetics Simulations,
J. Am. Chem. Soc. 2017, 139, 10250–10266.
[[link]] Open Access
133.
Xiang Sheng, Wen Zhu, Jamison P. Huddleston, Dao Fen Xiang, Frank M. Raushel, Nigel G. J. Richards, Fahmi Himo,
A Combined Experimental-Theoretical Study of the LigW-Catalyzed Decarboxylation of 5-Carboxyvanillate in the Metabolic Pathway for Lignin Degradation,
ACS Catal. 2017, 7, 4968–4974.
[link]
132.
Fahmi Himo,
Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions,
J. Am. Chem. Soc. 2017, 139, 6780–6786.
[[link]] Open Access
131.
Stefan E. Payer, Xiang Sheng, Hannah Pollak, Christiane Wuensch, Georg Steinkellner, Fahmi Himo, Silvia M. Glueck, and Kurt Faber,
Exploring the Catalytic Promiscuity of Phenolic Acid Decarboxylases: Asymmetric, 1,6-Conjugate Addition of Nucleophiles Across 4-Hydroxystyrene,
Adv. Synth. Catal. 2017, 359, 2066–2075.
[[link]] Open Access
130.
Bianca Manta, Karim Engelmark Cassimjee, Fahmi Himo,
Quantum Chemical Study of Dual Substrate Recognition in ω-Transaminase,
ACS Omega 2017, 2, 890–898.
[[link]] Open Access
129.
Helena Lundberg, Fredrik Tinnis, Jiji Zhang, Andrés Algarra, Fahmi Himo, Hans Adolfsson,
Mechanistic Elucidation of Zirconium-Catalyzed Direct Amidation of Carboxylic Acids and Amines,
J. Am. Chem. Soc. 2017, 139, 2286–2295.
[link]
128.
Xiang Sheng, Fahmi Himo,
Theoretical Study of Enzyme Promiscuity: Mechanisms of Hydration and Carboxylation Activities of Phenolic Acid Decarboxylase,
ACS Catal. 2017, 7, 1733–1741.
[[link]] Open Access
127.
Jiji Zhang, Kálmán J. Szabó, Fahmi Himo,
Metathesis Mechanism of Zinc-Catalyzed Fluorination of Alkenes with Hypervalent Fluoroiodine,
ACS Catal. 2017, 7, 1093–1100.
[[link]] Open Access

126.
Maria E.S. Lind, Fahmi Himo,
Quantum Chemical Modeling of Enantioconvergency in Soluble Epoxide Hydrolase,
ACS Catal. 2016, 6, 8145−8155.
[[link]] Open Access
125.
Masoud Kazemi, Fahmi Himo, Johan Åqvist,
Peptide Release on the Ribosome Involves Substrate-Assisted Base Catalysis,
ACS Catal. 2016, 6, 8432−8439.
[[link]] Open Access
124.
Stefano Santoro, Marcin Kalek, Genping Huang, Fahmi Himo,
Elucidation of Mechanisms and Selectivities of Metal-Catalyzed Reactions using Quantum Chemical Methodology,
Acc. Chem. Res. 2016, 49, 1006–1018.
[[link]] Open Access
123.
Masoud Kazemi, Fahmi Himo, Johan Åqvist,
Enzyme Catalysis by Entropy without Circe Effect,
Proc. Natl. Acad. Sci. USA 2016, 113, 2406–2411.
[link]
122.
Henrik Daver, Biswanath Das, Ebbe Nordlander, Fahmi Himo,
Theoretical Study of Phosphodiester Hydrolysis and Transesterification Catalyzed by an Unsymmetric Biomimetic Dizinc Complex,
Inorg. Chem. 2016, 55, 1872–1882.
[[link]] Open Access
121.
Rong-Zhen Liao, Stefano Santoro, Martin Gotsev, Tommaso Marcelli, Fahmi Himo,
Origins of Stereoselectivity in Peptide-Catalyzed Kinetic Resolution of Alcohols,
ACS Catal. 2016, 6, 1165–1171.
[[link]] Open Access
120.
Anon Bunrit, Christian Dahlstrand, Pemikar Srifa, Sandra K. Olsson, Genping Huang, Srijit Biswas, Fahmi Himo, Joseph S.M. Samec,
Nucleophilic Substitution of the Hydroxyl Group in Stereogenic Alcohols with Chirality Transfer,
SynLett 2016, 27, 173-176. (Highlight).
[link]

119.
Xiang Sheng, Maria E.S. Lind, Fahmi Himo,
Theoretical Study of the Reaction Mechanism of Phenolic Acid Decarboxylase,
FEBS J. 2015, 282, 4703-4713.
[[link]] Open Access
118.
Simone Romanini, Emilio Galletti, Lorenzo Caruana, Andrea Mazzanti, Fahmi Himo, Stefano Santoro, Mariafrancesca Fochi, Luca Bernardi,
Catalytic Asymmetric Reactions of 4-Substituted Indoles with Nitroethene: A Direct Entry to Ergot Alkaloid Structures,
Chem. Eur. J. 2015, 21, 17578–17582.
[[link]] Open Access
117.
Anon Bunrit, Christian Dahlstrand, Sandra K. Olsson, Pemikar Srifa, Genping Huang, Andreas Orthaber, Per J.R. Sjöberg, Srijit Biswas, Fahmi Himo, Joseph S.M. Samec,
Brønsted Acid-Catalyzed Intramolecular Nucleophilic Substitution of the Hydroxyl Group in Stereogenic Alcohols with Chirality Transfer,
J. Am. Chem. Soc. 2015, 137, 4646–4649.
[link]
116.
Stefano Santoro, Rong-Zhen Liao, Tommaso Marcelli, Peter Hammar, Fahmi Himo,
Theoretical Study of Mechanism and Stereoselectivity of Catalytic Kinugasa Reaction,
J. Org. Chem. 2015, 80, 2649–2660.
[[link]] Open Access
115.
Karim Engelmark Cassimjee, Bianca Manta, Fahmi Himo,
A Quantum Chemical Study of the ω-Transaminase Reaction Mechanism,
Org. Biomol. Chem. 2015, 13, 8453-8464.
[[link]] Open Access
114.
Genping Huang, Marcin Kalek, Rong-Zhen Liao, Fahmi Himo,
Mechanism, Reactivity, and Selectivity of the Iridium-Catalyzed C(sp3)-H Borylation of Chlorosilanes,
Chem. Sci. 2015, 6, 1735-1746.
[[link]] Open Access

113.
Stefano Santoro, Luca Deiana, Gui-Ling Zhao, Shuangzheng Lin, Fahmi Himo, Armando Córdova,
Mechanism of Palladium/Amine Cocatalyzed Carbocyclization of Aldehydes with Alkynes and its Merging with “Pd Oxidase Catalysis”,
ACS Catal. 2014, 4, 4474-4484.
[[link]] Open Access
112.
Maria E.S. Lind, Fahmi Himo,
Theoretical Study of Reaction Mechanism and Stereoselectivity of Arylmalonate Decarboxylase,
ACS Catal. 2014, 4, 4153–4160.
[[link]] Open Access
111.
Bianca Manta, Frank M. Raushel, Fahmi Himo,
Reaction Mechanism of Zinc-Dependent Cytosine Deaminase from Eschrichia Coli: A Quantum Chemical Study,
J. Phys. Chem. B 2014, 118, 5644–5652.
[[link]] Open Access
110.
Biswanath Das, Henrik Daver, Amrendra Singh, Reena Singh, Matti Haukka, Serhiy Demeshko, Franc Meyer, George Lisensky, Martin Jarenmark, Fahmi Himo, Ebbe Nordlander,
A Heterobimetallic FeIIIMnII Complex of an Unsymmetrical Dinucleating Ligand: A Structural and Functional Model Complex for the Active Site of Purple
Acid Phosphatase of Sweet Potato,
Eur. J. Inorg. Chem. 2014, 13, 2204-2212.
[link]
109.
Margareta R.A. Blomberg, Tomasz Borowski, Fahmi Himo, Rong-Zhen Liao, Per E.M. Siegbahn,
Quantum Chemical Studies of Mechanisms for Metalloenzymes,
Chem. Rev. 2014, 114, 3601-3658.
[[link]] Open Access
108.
Biswanath Das, Henrik Daver, Monika Pyrkosz-Bulska, Elke Persch, Suman K. Barman, Rabindranath Mukherjee, Elzbieta Gumienna-Kontecka, Martin Jarenmark, Fahmi Himo, Ebbe Nordlander,
A Dinuclear Zn(II) Complex of a New Unsymmetric Ligand with an N5O2 Donor Set; A Structural and Functional Model for the Active Site of Zinc Phosphoesterases,
J. Inorg. Biochem. 2014, 132, 6-17.
[link]
107.
Rauful Alam, Arindam Das, Genping Huang, Lars Eriksson, Fahmi Himo, Kálmán J. Szabó,
Stereoselective Allylboration of Imines and Indoles under Mild Conditions. In Situ E/Z Isomerization of Imines by Allylboroxines,
Chem. Sci. 2014, 5, 2732-2738.
[[link]] Open Access

106.
Srijit Biswas, Christian Dahlstrand, Rahul A. Watile, Marcin Kalek, Fahmi Himo, Joseph S.M. Samec,
Atom-Efficient Gold(I)-Chloride-Catalyzed Synthesis of α-Sulfenylated Carbonyl Compounds from Propargylic Alcohols and Aryl Thiols: Substrate Scope and Experimental and Theoretical Mechanistic Investigation,
Chem. Eur. J. 2013, 19, 17939–17950.
[[link]] Open Access
105.
Joel Malmgren, Stefano Santoro, Nazli Jalalian, Fahmi Himo, Berit Olofsson,
Arylation with Unsymmetrical Diaryliodonium Salts: a Chemoselectivity Study,
Chem. Eur. J. 2013, 19, 10334-10342.
[[link]] Open Access
104.
Genping Huang, Marcin Kalek, Fahmi Himo,
Mechanism and Selectivity of Rhodium-Catalyzed 1:2 Coupling of Aldehydes and Allenes,
J. Am. Chem. Soc. 2013, 135, 7647–7659.
[[link]] Open Access
103.
Yukiko Hayashi, Stefano Santoro, Yuki Azuma, Fahmi Himo, Takashi Ohshima, Kazushi Mashima,
Enzyme-like Catalysis via a Ternary-Complex Mechanism: Alkoxy-bridged Dinuclear Cobalt Complex Mediates Chemoselective O-Esterification over N-Amidation,
J. Am. Chem. Soc. 2013, 135, 6192-6199.
[[link]] Open Access
102.
Maria E.S. Lind, Fahmi Himo,
Quantum Chemistry as a Tool in Asymmetric Biocatalysis: Limonene Epoxide Hydrolase Test Case,
Angew. Chem. Int. Ed. 2013, 52, 4563–4567.
[[link]] Open Access

101.
Marcin Kalek, Fahmi Himo,
Combining Meyer-Schuster Rearrangement with Aldol and Mannich Reactions: Theoretical Study of the Intermediate Interception Strategy,
J. Am. Chem. Soc. 2012, 134, 19159–19169.
[link]
100.
J. Oscar C. Jiménez-Halla, Marcin Kalek, Jacek Stawinski, Fahmi Himo,
Computational Study of the Mechanism and Selectivity of Palladium-Catalyzed Propargylic Substitution with Phosphorus Nucleophiles,
Chem. Eur. J. 2012, 18, 12424–12436.
[link]
99.
Julien Barbion, Geoffroy Sorin, Mohamed Selkti, Esther Kellenberger, Rachid Baati, Stefano Santoro, Fahmi Himo, Ange Pancrazi, Marie-Isabelle Lannou, Janick Ardisson,
Stereoselective Functionalization of Pyrrolidinone Moiety Towards the Synthesis
of Salinosporamide A,
Tetrahedron 2012, 68, 6504-6512.
[link]
98.
Mikael Nordin, Rong-Zhen Liao, Katrin Ahlford, Hans Adolfsson, Fahmi Himo,
Theoretical Study of Asymmetric Transfer Hydrogenation of Ketones Catalyzed by Amino Acid-Derived Rhodium Complexes,
ChemCatChem 2012, 4, 1095-1104.
[link]
97.
Mehmed Z. Ertem, Christopher J. Cramer, Fahmi Himo, Per E.M. Siegbahn,
N-O Bond Cleavage Mechanism(s) in Nitrous Oxide Reductase,
J. Biol. Inorg. Chem. 2012, 17, 687-698.
[link]

96.
Gregory C. Patton, Pål Stenmark, Deviprasad R. Gollapalli, Robin Sevastik, Petri Kursula, Susanne Flodin, Herwig Schuler, Colin T. Swales, Hans Eklund, Fahmi Himo, Pär Nordlund, Lizbeth Hedstrom,
Cofactor Mobility Determines Reaction Outcome in the IMPDH and GMPR (β-α)8 Barrel Enzymes,
Nature Chem. Biol. 2011, 7, 950-958.
[link]
95.
Stefano Santoro, Rong-Zhen Liao, Fahmi Himo,
Theoretical Study of Mechanism and Selectivity of Copper-Catalyzed C-H Bond Amidation of Indoles,
J. Org. Chem. 2011, 76, 9246-9252.
[link]
94.
Ana Popović-Bijelić, Christian R. Kowol, Maria E.S. Lind, Jinghui Luo, Fahmi Himo, Éva A. Enyedy, Vladimir B. Arion, Astrid Gräslund,
Ribonucleotide Reductase Inhibition by Metal Complexes of Triapine (3-Aminopyridine-2-Carboxaldehyde Thiosemicarbazone): A Combined Experimental and Theoretical Study,
J. Inorg. Biochem. 2011, 105, 1422-1431.
[link]
93.
Rong-Zhen Liao, Fahmi Himo,
Theoretical Study of the Chemoselectivity of Tungsten-Dependent Acetylene Hydratase,
ACS Catal. 2011, 1, 937-944.
[link]
92.
Kinga Chojnacka, Stefano Santoro, Radi Awartani, Nigel G.J. Richards, Fahmi Himo, Aaron Aponick,
Synthetic Studies on the Solanacol ABC Ring System by Cation-Initiated Cascade Cyclization: Implications for Strigolactone Biosynthesis,
Org. Biomol. Chem. 2011, 9, 5350-5353.
[link]
91.
Ehsan Jalilian, Rong-Zhen Liao, Fahmi Himo, Sven Lidin,
Luminescence Properties of Monoclinic Cu4I4(Piperidine)4,
Mater. Res. Bull. 2011, 46, 1192-1196.
[link]
90.
Rong-Zhen Liao, Jian-Guo Yu, Fahmi Himo,
Tungsten-Dependent Formaldehyde Ferredoxin Oxidoreductase: Reaction Mechanism from Quantum Chemical Calculations,
J. Inorg. Biochem. 2011, 105, 927-936.
[link]
89.
Sylvie Goncalves, Stefano Santoro, Marc Nicolas, Alain Wagner, Phillipe Maillos, Fahmi Himo, Rachid Baati,
Cationic Cyclization of 2-Alkenyl-1,3-dithiolanes: Diastereoselective Synthesis of trans-Decalins,
J. Org. Chem. 2011, 76, 3274–3285.
[link]
88.
Ehsan Jalilian, Rong-Zhen Liao, Fahmi Himo, Hjalmar Brismar, Fredrik Laurell, Sven Lidin,
Luminescence Properties of the Cu4I62- Cluster,
CrystEngComm 2011, 13, 4729-4734.
[link]
87.
Rong-Zhen Liao, Jian-Guo Yu, Fahmi Himo,
Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation,
J. Chem. Theor. Comp. 2011, 7, 1494-1501.
[link]
86.
Per E.M. Siegbahn, Fahmi Himo,
The Quantum Chemical Cluster Approach for Modeling Enzyme Reactions,
Wiley Interdisciplinary Reviews, Comput. Mol. Sci. 2011, 1, 323-336.
[link]
85.
Ismail Ibrahem, Stefano Santoro, Fahmi Himo, Armando Cordova,
Enantioselective Conjugate Silyl Additions to α,β-Unsaturated Aldehydes Catalyzed by Combination of Transition Metal and Chiral Amine Catalysts,
Adv. Synth. Catal. 2011, 353, 245-252.
[link]
84.
Rong-Zhen Liao, Polina Georgieva, Jian-Guo Yu, Fahmi Himo,
Mechanism of Mycolic Acid Cyclopropane Synthase: A Theoretical Study,
Biochemistry 2011, 50, 1505-1513.
[link]

83.
Rong-Zhen Liao, Jian-Guo Yu, Fahmi Himo,
Mechanism of Tungsten-Dependent Acetylene Hydratase from Quantum Chemical Calculations,
Proc. Natl. Acad. Sci. USA 2010, 107, 22523-22527.
[link]
82.
Cynthia Ghobril, Peter Hammar, Sanjeevarao Kodepelly, Bernard Spiess, Alain Wagner, Fahmi Himo, Rachid Baati,
Structure-Reactivity Relationship Studies for Guanidine-Organocatalyzed Direct Intramolecular Aldolization of Ketoaldehydes,
ChemCatChem 2010, 2, 1573 – 1581.
[link]
81.
Rong-Zhen Liao, Jian-Guo Yu, Fahmi Himo,
Phosphate Mono- and Diesterase Activities of the Trinuclear Zinc Enzyme Nuclease P1 - Insights from Quantum Chemical Calculations,
Inorg. Chem. 2010, 49, 6883-6888.
[link]
80.
Peter Hammar, Cynthia Ghobril, Cyril Antheaume, Alain Wagner, Rachid Baati, Fahmi Himo,
Theoretical Mechanistic Study of the TBD-Catalyzed Intramolecular Aldol Reaction of Ketoaldehydes,
J. Org. Chem. 2010, 75, 4728-4736.
[link]
79.
Polina Georgieva, Fahmi Himo,
Quantum Chemical Modeling of Enzymatic Reactions: The Case of Histone Lysine Methyltransferase,
J. Comp. Chem. 2010, 31, 1707-1714.
[link]
78.
Kathrin H. Hopmann, Fahmi Himo,
Quantum Chemical Modeling of Enzymatic Reactions - Applications to Epoxide-Transforming Enzymes,
In Comprehensive Natural Products Chemistry II Chemistry and Biology, LN Mander and H-W Liu, Eds; Elsevier: Oxford, 2010. Volume 8, Enzymes and Enzymatic Mechanisms, pp. 719-747.
[link]
77.
Sugata Chowdhury, Fahmi Himo, Nino Russo, Emilia Sicilia,
Mechanistic Investigation of the Hydrogenation of O2 by a Transfer Hydrogenation Catalyst,
J. Am. Chem. Soc. 2010, 132, 4178-4190.
[link]
76.
Rong-Zhen Liao, Jian-Guo Yu, Fahmi Himo,
Reaction Mechanism of the Trinuclear Zinc Enzyme Phospholipase C - A Density Functional Theory Study,
J. Phys. Chem. B 2010, 114, 2533-2540.
[link]
75.
Rong-Zhen Liao, Fahmi Himo, Jian-Guo Yu, Ruo-Zhuang Liu,
Dipeptide Hydrolysis by the Dinuclear Zinc Enzyme Human Renal Dipeptidase: Mechanistic Insights from DFT Calculations,
J. Inorg. Biochem. 2010, 104, 37-46.
[link]

74.
Polina Georgieva, Qian Wu, Michael J. McLeish, Fahmi Himo,
The Reaction Mechanism of Phenylethanolamine N-Methyltransferase: A Density Functional Theory Study,
Biochim. Biophys. Acta - Proteins and Proteomics 2009, 1794, 1831-1837.
[link]
73.
Robin Sevastik, Christian P. Whitman, Fahmi Himo,
Reaction Mechanism of cis-Chloroacrylic Acid Dehalogenase: A Theoretical Study,
Biochemistry 2009, 48, 9641-9649.
[link]
72.
Per E.M. Siegbahn, Fahmi Himo,
Recent Developments of the Quantum Chemical Cluster Approach for Modeling Enzyme Reactions,
J. Biol. Inorg. Chem. 2009, 14, 643-651.
[link]
71.
Rong-Zhen Liao, Fahmi Himo, Jian-Guo Yu, Ruo-Zhuang Liu,
Theoretical Study of the RNA Hydrolysis Mechanism of the Dinuclear Zinc Enzyme RNase Z,
Eur. J. Inorg. Chem. 2009, 2967-2972.
[link]
70.
Tommaso Marcelli, Peter Hammar, Fahmi Himo,
Origin of Enantioselectivity in the Organocatalytic Reductive Amination of α-Branched Aldehydes,
Adv. Synth. Catal. 2009, 351, 525-529.
[link]
69.
Rong-Zhen Liao, Jian-Guo Yu, Fahmi Himo,
Reaction Mechanism of the Dinuclear Zinc Enzyme N-acyl-L-homoserine Lactone Hydrolase: a Quantum Chemical Study,
Inorg. Chem. 2009, 48, 1442-1448.
[link]
68.
Shi-Lu Chen, Wei-Hai Fang, Fahmi Himo,
Reaction Mechanism of the Binuclear Zinc Enzyme Glyoxalase II - A Theoretical Study,
J. Inorg. Biochem. 2009, 103, 274-281.
[link]

67.
Tommaso Marcelli, Peter Hammar, Fahmi Himo,
Phosphoric Acid-Catalyzed Enantioselective Transfer Hydrogenation of Imines: a Density Functional Theory Study of the Reaction Mechanism and Origins of Stereoselectivity,
Chem. Eur. J. 2008, 14, 8562-8571.
[link]
66.
Polina Georgieva, Fahmi Himo,
Density Functional Theory Study of the Reaction Mechanism of the DNA Repairing Enzyme Alkylguanine Alkyltransferase,
Chem. Phys. Lett. 2008, 463, 214-218.
[link]
65.
Tommaso Marcelli, Fahmi Himo,
Reaction of Carboxylic Acids with Isocyanides: a Mechanistic DFT Study,
Eur. J. Org. Chem. 2008, 4751-4754.
[link]
64.
Jungwook Kim, Ping-Chuan Tsai, Shi-Lu Chen, Fahmi Himo, Steven C. Almo, Frank M. Raushel,
Structure of Diethyl Phosphate Bound to the Binuclear Metal Center of Phosphotriesterase,
Biochemistry 2008, 47, 9497-9504.
[link]
63.
Peter Hammar, Armando Cordova, Fahmi Himo,
Density Functional Theory Study of the Stereoselectivity in Small Peptide-Catalyzed Intermolecular Aldol Reactions,
Tetrahedron Asym. 2008, 19, 1617-1621.
[link]
62.
Kathrin H. Hopmann, Fahmi Himo,
On the Role of Tyrosine as Catalytic Base in Nitrile Hydratase,
Eur. J. Inorg. Chem. 2008, 3452-3459.
[link]
61.
Kathrin H. Hopmann, Fahmi Himo,
Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase,
J. Chem. Theor. Comp. 2008, 4, 1129-1137.
[link]
60.
Shi-Lu Chen, Wei-Hai Fang, Fahmi Himo,
Technical Aspects of Quantum Chemical Modeling of Enzymatic Reactions: The Case of Phosphotriesterase,
Theor. Chem. Acc. 2008, 120, 515-522.
[link]
59.
Kathrin H. Hopmann, Fahmi Himo,
Cyanolysis and Azidolysis of Epoxides by Haloalcohol Dehalogenase: Theoretical Study of the Reaction Mechanism and Origins of Regioselectivity,
Biochemistry 2008, 47, 4973-4982.
[link]
58.
Rong-Zhen Liao, Jian-Guo Yu, Frank M. Raushel, Fahmi Himo,
Theoretical Investigation of the Reaction Mechanism of the Dinuclear Zinc Enzyme Dihydroorotase,
Chem. Eur. J. 2008, 14, 4287-4292.
[link]
57.
Kathrin H. Hopmann, Fahmi Himo,
Theoretical Investigation of the Second-Shell Mechanism of Nitrile Hydratase,
Eur. J. Inorg. Chem. 2008, 1406-1412.
[link]
56.
Shi-Lu Chen, Tiziana Marino, Wei-Hai Fang, Nino Russo, Fahmi Himo,
Peptide Hydrolysis by the Binuclear Zinc Enzyme Aminopeptidase from Aeromonas Proteolytica: A Density Functional Theory Study ,
J. Phys. Chem. B 2008, 112, 2494-2500.
[link]

55.
Robin Sevastik, Fahmi Himo,
Quantum Chemical Modeling of Enzymatic Reactions: The Case of 4-Oxalocrotonate Tautomerase,
Bioorg. Chem. 2007, 35, 444-457.
[link]
54.
Peter Hammar, Tommaso Marcelli, Henk Hiemstra, Fahmi Himo,
Density Functional Theory Study of the Cinchona Thiourea-Catalyzed Henry Reaction: Mechanism and Enantioselectivity,
Adv. Synth. Catal. 2007, 349, 2537-2548.
[link]
53.
Kathrin H. Hopmann, Jing-Dong Guo, Fahmi Himo,
Theoretical Investigation of the First-Shell Mechanism of Nitrile Hydratase,
Inorg. Chem. 2007, 46, 4850-4856.
[link]
52.
Ismail Ibrahem, Ramon Rios, Jan Vesely, Peter Hammar, Lars Eriksson, Fahmi Himo, Armando Cordova,
Enantioselective Organocatalytic Hydrophosphination of α,β-Unsaturated Aldehydes,
Angew. Chem. Int. Ed. 2007, 46, 4507-4510.
[link]
51.
Shi-Lu Chen, Wei-Hai Fang, Fahmi Himo,
Theoretical Study of the Phosphotriesterase Reaction Mechanism,
J. Phys. Chem. B 2007, 111, 1253-1255.
[link]

50.
Kathrin H. Hopmann, Fahmi Himo,
Insights into the Reaction Mechanism of Soluble Epoxide Hydrolase from Theoretical Active Site Mutants,
J. Phys. Chem. B 2006, 110, 21299-21310.
[link]
49.
Fahmi Himo,
Quantum Chemical Modeling of Enzyme Active Sites and Reaction Mechanisms,
Theor. Chem. Acc. 2006, 116, 232-240.
[link]
48.
Kathrin H. Hopmann, Fahmi Himo,
Theoretical Study of the Full Reaction Mechanism of Soluble Epoxide Hydrolase,
Chem. Eur. J. 2006, 12, 6898-6909.
[link]
47.
Polina Velichkova, Fahmi Himo,
Theoretical Study of the Methyl Transfer in Guanidinoacetate Methyltransferase,
J. Phys. Chem. B 2006, 110, 16-19.
[link]

46.
Fahmi Himo, Jing-Dong Guo, Agnes Rinaldo-Matthis, Pär Nordlund,
Reaction Mechanism of Deoxyribonucleotidase: A Theoretical Study,
J. Phys. Chem. B 2005, 109, 20004-20008.
[link]
45.
Arianna Bassan, Weibiao Zou, Efraim Reyes, Fahmi Himo, Armando Cordova,
The Origin of Stereoselectivity in Primary Amino Acid Catalyzed Intermolecular Aldol Reactions,
Angew. Chem. Int. Ed. 2005, 44, 7028-7032.
[link]
44.
Kathrin H. Hopmann, B. Martin Hallberg, Fahmi Himo,
Catalytic Mechanism of Limonene Epoxide Hydrolase, a Theoretical Study,
J. Am. Chem. Soc. 2005, 127, 14339-14347.
[link]
43.
Polina Velichkova, Fahmi Himo,
Methyl Transfer in Glycine N-Methyltransferase. A Theoretical Study,
J. Phys. Chem. B 2005, 109, 8216-8219.
[link]
42.
Fahmi Himo,
C-C Bond Formation and Cleavage in Radical Enzymes, a Theoretical Perspective,
Biochim. Biophys. Acta - Bioenergetics 2005, 1707, 24-33.
[link]
41.
Fahmi Himo, Timothy Lovell, Robert Hilgraf, Vsevolod V. Rostovtsev, Louis Noodleman, K. Barry Sharpless, Valery V. Fokin,
Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates,
J. Am. Chem. Soc. 2005, 127, 210-216.
[link]

40.
Jing-Dong Guo, Fahmi Himo,
The Catalytic Mechanism of Pyruvate-Formate Lyase Revisited,
J. Phys. Chem. B 2004, 108, 15347-15354.
[link]
39.
Armando Cordova, Henrik Sunden, Anders Bogevig, Mikael Johansson, Fahmi Himo,
The Direct Catalytic Asymmetric α-Aminooxylation Reaction: Development of Stereoselective Routes to 1,2-Diols and 1,2-Amino Alcohols and Density Functional Calculations,
Chem. Eur. J. 2004, 10, 3673-3684.
[link]
38.
Louis Noodleman, Timothy Lovell, Wen-Ge Han, Jian Li, Fahmi Himo,
Quantum Chemical Studies of Intermediates and Reaction Pathways in Selected Enzymes and Catalytic Synthetic Systems,
Chem. Rev. 2004, 104, 459-508.
[link]
37.
Tiqing Liu, Wen-Ge Han, Fahmi Himo, G. Matthias Ullmann, Donald Bashford, Alexy Toutchkine, Klaus Hahn, Louis Noodleman,
Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes,
J. Phys. Chem. A 2004, 108, 3545-3555.
[link]

36.
Louis Noodleman, Timothy Lovell, Wen-Ge Han, Tiqing Liu, Rhonda Torres, Fahmi Himo,
Density Functional Theory: An Overview with Applications to Transition Metal Complexes in Biology,
in the series Comprehensive Coordination Chemistry II, From Biology to Nanotechnology. Series Editors, J.A. McCleverty and T.J. Meyer, Vol. 2: Funadamentals, Edited by A.B. Lever, 2003, pp. 491-510.
[link]
35.
Jing-Dong Guo, Yi Luo, Fahmi Himo,
DNA repair by Spore Photoproduct Lyase: A Density Functional Theory Study,
J. Phys. Chem. B 2003, 11188-11192.
[link]
34.
Wen-Ge Han, Tiqing Liu, Fahmi Himo, Alexei Toutchkine, Donald Bashford, Klaus M. Hahn, Louis Noodleman,
A Theoretical Study of the UV/Visible Absorption and Emission Solvatochromic Properties of Solvent-Sensitive Dyes,
ChemPhysChem 2003, 4, 1084-1094.
[link]
33.
Fahmi Himo, Zachary P. Demko, Louis Noodleman,
Density Functional Theory Study of the Intramolecular [2 + 3] Cycloaddition of Azide to Nitriles,
J. Org. Chem. 2003, 68, 9076-9080.
[link]
32.
Rhonda A. Torres, Fahmi Himo, Thomas C. Bruice, Louis Noodleman, Timothy Lovell,
Theoretical Examination of Mg2+-Mediated Hydrolysis of a Phosphodiester Linkage as Proposed for the Hammerhead Ribozyme,
J. Am. Chem. Soc. 2003, 125, 9861-9867.
[link]
31.
Fahmi Himo, Zachary P. Demko, Louis Noodleman, K. Barry Sharpless,
Why is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zn(II) Salts?,
J. Am. Chem. Soc. 2003, 125, 9983-9987.
[link]
30.
Fahmi Himo, Per E.M. Siegbahn,
Quantum Chemical Studies of Radical-Containing Enzymes,
Chem. Rev. 2003, 103, 2421-2456.
[link]
29.
Timothy Lovell, Fahmi Himo, Wen-Ge Han, Louis Noodleman,
Density Functional Methods Applied to Metalloenzymes,
Coordination Chemistry Reviews 2003, 238-239, pp. 211-232.
[link]

28.
Jing-Dong Guo, Yi Luo, Fahmi Himo,
Density Functional Theory Study of the Canthaxanthin and other Carotenoid Radical Cations,
Chem. Phys. Lett. 2002, 366, 73-81.
[link]
27.
Fahmi Himo, Zachary P. Demko, Louis Noodleman, K. Barry Sharpless,
Mechanisms of Tetrazole Formation by Addition of Azide to Nitriles,
J. Am. Chem. Soc. 2002, 124, 12210-12216.
[link]
26.
Fahmi Himo, Louis Noodleman, Per E.M. Siegbahn, Margareta R.A. Blomberg,
Relative Acidities of Ortho-Substituted Phenols, as Models for Modified Tyrosines in Proteins,
J. Phys. Chem. A 2002, 106, 8757-8761.
[link]
25.
Fahmi Himo,
Catalytic Mechanism of Benzylsuccinate Synthase, A Theoretical Study,
J. Phys. Chem. B 2002, 106,7688-7692.
[link]
24.
Louis Noodleman, Timothy Lovell, Tiqing Liu, Fahmi Himo, Rhonda Torres,
Insights into Properties and Energetics of Iron-Sulfur Proteins from Simple Clusters to Nitrogenase,
Current Opinion in Chemical Biology 2002, 6, 259-273.
[link]

23.
Fahmi Himo, Per E. M. Siegbahn,
Catalytic Mechanism of Glyoxalase I: A Theoretical Study,
J. Am. Chem. Soc. 2001, 123, 10280-10289.
[link]
22.
Fahmi Himo,
Density Functional Theory Study of the β-Carotene Radical Cation,
J. Phys. Chem. A 2001, 105, 7933-7937.
[link]
21.
Kyung-Bin Cho, Fahmi Himo, Astrid Gräslund, Per E. M. Siegbahn,
The Substrate Reaction Mechanism of Class III Anaerobic Ribonucleotide Reductase,
J. Phys. Chem. B 2001, 105, 6445-6452.
[link]
20.
Fahmi Himo, Leif A. Eriksson,
Catalytic Reactions of Radical Enzymes,
in: Elsevier Theoretical and Computational Chemistry Book Series 9: Theoretical Biochemistry - Processes and Properties of Biological Systems, Eriksson L.A. Ed., 2001, pp. 145-181.
[link]

19.
Fahmi Himo,
Stability of Protein-Bound Glycyl Radical, A Density Functional Theory Study,
Chem. Phys. Lett. 2000, 328, 270-276.
[link]
18.
Fahmi Himo, Leif A. Eriksson, Feliu Maseras, Per E.M. Siegbahn,
Catalytic Mechanism of Galactose Oxidase: A Theoretical Study,
J. Am. Chem. Soc. 2000, 122, 8031-8036.
[link]
17.
Fahmi Himo, Per E.M. Siegbahn,
A Very Stable Ribonucleotide Substrate Radical Relevant for Class I Ribonucleotide Reductase,
J. Phys. Chem. B 2000, 104, 7502-7509.
[link]
16.
Maria Engström, Boris Minaev, Olav Vahtras, Hans Ågren, Fahmi Himo, Astrid Gräslund,
Hydrogen Bonding to Tyrosyl Radical Analysed by ab initio g-tensor Calculations,
J. Phys. Chem. A 2000, 104, 5149-5153.
[link]
15.
Maria Engstöm, Fahmi Himo, Hans Ågren,
Ab Initio g-tensor Calculations of Thioether Substituted Tyrosyl Radical in Galactose Oxidase,
Chem. Phys. Lett. 2000, 319, 191-196.
[link]
14.
Fahmi Himo, Leif A. Eriksson, Margareta R.A. Blomberg, Per E.M. Siegbahn,
Substituent Effects on OH Bond Strength and Hyperfine Properties of Phenol, as Model for Modified Tyrosyl Radicals in Proteins,
Int. J. Quant. Chem. 2000, 76, 714-723.
[link]

13.
Fahmi Himo, Gerald T. Babcock, Leif A. Eriksson,
Tyrosyl Radical in Galactose Oxidase not Strongly Perturbed by Cysteine Cross-Link,
Chem. Phys. Lett.1999, 313, 374-378.
[link]
12.
Fahmi Himo, Gerald T. Babcock, Leif A. Eriksson,
Conformational Analysis of Quinone Anion Radicals in Photosystem II and Photosynthetic Bacteria,
J. Phys. Chem. A 1999, 103, 3745-3739.
[link]
11.
Stacey D. Wetmore, Russell J. Boyd, Fahmi Himo, Leif A. Eriksson,
Reply to "Comments on Effects of Ionizing Radiation on Crystalline Cytosine Monohydrate",
J. Phys. Chem. B 1999, 103, 3051-3052.
[link]
10.
Günter Lassmann, Leif A. Eriksson, Fahmi Himo, Friedhelm Lendzian, Wolfgang Lubitz,
Electronic Structure of a Transient Histidine Radical in Liquid Aqueous Solution-EPR Continuous-Flow Studies and Density Functional Calculations,
J. Phys. Chem. A 1999, 103, 1283-1290.
[link]

9.
Per E.M. Siegbahn, Leif Eriksson, Fahmi Himo, Maria Pavlov,
Hydrogen Atom Transfer in Ribonucleotide Reductase (RNR),
J. Phys. Chem. B 1998, 102, 10622-10629.
[link]
8.
Fahmi Himo, Leif A. Eriksson,
Catalytic Mechanism of Pyruvate Formate-Lyase (PFL). A Theoretical Study,
J. Am. Chem. Soc. 1998, 120, 11449-11455.
[link]
7.
Stacey D. Wetmore, Fahmi Himo, Russell J. Boyd, Leif A. Eriksson,
Effects of Ionizing Radiation on Crystalline Cytosine Monohydrate,
J. Phys. Chem. B 1998, 102, 7484-7491.
[link]
6.
Fahmi Himo, Leif A. Eriksson,
On the Local Geometry of Glycyl Radicals in Different Enzymes,
J. Chem. Soc. Perkin Trans. 2 1998, 305-308.
[link]

5.
Leif A. Eriksson, Fahmi Himo,
Radicals in Biophysical Systems - A Theoretical Perspective,
Trends Phys. Chem. 1997, 6, 154-170.
4.
Leif A. Eriksson, Fahmi Himo, Per E.M. Siegbahn, Gerald T. Babcock,
Electronic and Magnetic Properties of Neutral and Charged Quinone and Plastoquinone Radicals,
J. Phys. Chem. 1997, 101, 9496-9504.
[link]
3.
Fahmi Himo, Leif A. Eriksson,
Theoretical Study of Model Tryptophan Radicals and Radical Cations: Comparison with Experimental Data of DNA Photolyase, Cytochrome c Peroxidase, and Ribonucleotide Reductase,
J. Phys. Chem. 1997, 101, 9811-9819.
[link]
2.
Fahmi Himo, Astrid Gräslund, Leif A. Eriksson,
Density Functional Calculations on Model Tyrosyl Radicals,
Biophys. J. 1997, 72, 1556-1567.
[link]
1.
Fahmi Himo, Leif A. Eriksson,
Density Functional Theory Study of Small Alkali-Metal Cluster Radicals,
J. Chem. Soc. Faraday Trans. 1995, 91, 4343-4347.
[link]