| Year |
Citation |
Score |
| 2024 |
Sheng X, Kroutil W, Himo F. Computational Study of the Fries Rearrangement Catalyzed by Acyltransferase from Pseudomonas protegens. Chemistryopen. e202300256. PMID 38224208 DOI: 10.1002/open.202300256 |
0.743 |
|
| 2023 |
Sheng X, Himo F. The Quantum Chemical Cluster Approach in Biocatalysis. Accounts of Chemical Research. PMID 36976880 DOI: 10.1021/acs.accounts.2c00795 |
0.711 |
|
| 2022 |
Himo F, de Visser SP. Status report on the quantum chemical cluster approach for modeling enzyme reactions. Communications Chemistry. 5: 29. PMID 36697758 DOI: 10.1038/s42004-022-00642-2 |
0.345 |
|
| 2022 |
Prejanò M, Škerlová J, Stenmark P, Himo F. Reaction Mechanism of Human PAICS Elucidated by Quantum Chemical Calculations. Journal of the American Chemical Society. 144: 14258-14268. PMID 35914774 DOI: 10.1021/jacs.2c05072 |
0.457 |
|
| 2022 |
Norjmaa G, Himo F, Maréchal JD, Ujaque G. Catalysis by [Ga4L6]12- Metallocage on the Nazarov Cyclization The Basicity of Complexed Alcohol is Key. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 35859038 DOI: 10.1002/chem.202201792 |
0.308 |
|
| 2022 |
Rahman FU, Wang R, Zhang HB, Brea O, Himo F, Rebek J, Yu Y. Binding and Assembly of a Benzotriazole Cavitand in Water. Angewandte Chemie (International Ed. in English). PMID 35488890 DOI: 10.1002/anie.202205534 |
0.702 |
|
| 2021 |
Prejanò M, Sheng X, Himo F. Computational Study of Mechanism and Enantioselectivity of Imine Reductase from Amycolatopsis orientalis. Chemistryopen. PMID 34825518 DOI: 10.1002/open.202100250 |
0.741 |
|
| 2021 |
Wang Q, Biosca M, Himo F, Szabo KJ. Electrophilic Fluorination of Alkenes via Bora-Wagner-Meerwein Rearrangement. Access to β-Difluoroalkyl Boronates. Angewandte Chemie (International Ed. in English). PMID 34613633 DOI: 10.1002/anie.202109461 |
0.33 |
|
| 2021 |
Planas F, Costantini M, Montesinos-Magraner M, Himo F, Mendoza A. Combined Experimental and Computational Study of Ruthenium -Hydroxyphthalimidoyl Carbenes in Alkene Cyclopropanation Reactions. Acs Catalysis. 11: 10950-10963. PMID 34504736 DOI: 10.1021/acscatal.1c02540 |
0.42 |
|
| 2021 |
Guan HW, Zhu YJ, Peters J, Brea O, Himo F, Rebek J, Yu Y. Recognition of hydrophilic molecules in deep cavitand hosts with water-mediated hydrogen bonds. Chemical Communications (Cambridge, England). PMID 34312642 DOI: 10.1039/d1cc02505h |
0.7 |
|
| 2021 |
Santoro S, Himo F. Mechanism of the Kinugasa Reaction Revisited. The Journal of Organic Chemistry. 86: 10665-10671. PMID 34255506 DOI: 10.1021/acs.joc.1c01351 |
0.74 |
|
| 2021 |
Sheng X, Himo F. Mechanisms of metal-dependent non-redox decarboxylases from quantum chemical calculations. Computational and Structural Biotechnology Journal. 19: 3176-3186. PMID 34141138 DOI: 10.1016/j.csbj.2021.05.044 |
0.706 |
|
| 2020 |
Brea O, Szabo KJ, Himo F. Mechanisms of Formation and Rearrangement of Benziodoxole-Based CF and SCF Transfer Reagents. The Journal of Organic Chemistry. PMID 33201704 DOI: 10.1021/acs.joc.0c02306 |
0.747 |
|
| 2020 |
Wang Q, Lübcke M, Biosca M, Hedberg M, Eriksson L, Himo F, Szabó KJ. Enantioselective Construction of Tertiary Fluoride Stereocenters by Organocatalytic Fluorocyclization. Journal of the American Chemical Society. 142: 20048-20057. PMID 33191747 DOI: 10.1021/jacs.0c09323 |
0.315 |
|
| 2020 |
Hofer G, Sheng X, Braeuer S, Payer SE, Plasch K, Goessler W, Faber K, Keller W, Himo F, Glueck SM. Metal Ion Promiscuity and Structure of 2,3-Dihydroxybenzoic Acid Decarboxylase of Aspergillus oryzae. Chembiochem : a European Journal of Chemical Biology. PMID 33090643 DOI: 10.1002/cbic.202000600 |
0.693 |
|
| 2020 |
Planas F, Kohlhepp SV, Huang G, Mendoza A, Himo F. Computational and Experimental Study of Turbo-Organomagnesium Amide Reagents: Cubane Aggregates as Reactive Intermediates in Pummerer Coupling. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33044772 DOI: 10.1002/chem.202004164 |
0.322 |
|
| 2020 |
Sheng X, Himo F. Mechanism of 3-Methylglutaconyl CoA Decarboxylase AibA/AibB: Pericyclic Reaction vs. Direct Decarboxylation. Angewandte Chemie (International Ed. in English). PMID 32914510 DOI: 10.1002/Anie.202008919 |
0.765 |
|
| 2020 |
Martín-Matute B, Li M, Sanz-Marco A, Martinez-Erro S, García-Vázquez V, Mai BK, Fernández-Gallardo J, Himo F. Unraveling the Mechanism of the Ir(III)-Catalyzed Regiospecific Synthesis of α-Chlorocarbonyl Compounds from Allylic Alcohols. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32757212 DOI: 10.1002/Chem.202002845 |
0.428 |
|
| 2020 |
Himo F, Daver H, Rebek J. Modeling Reaction of Carboxylic Acids and Isonitriles in a Self-Assembled Capsule. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32428333 DOI: 10.1002/Chem.202001735 |
0.482 |
|
| 2020 |
Hirai T, Kato D, Mai BK, Katayama S, Akiyama S, Nagae H, Himo F, Mashima K. Esterification of Tertiary Amides: Remarkable Additive Effects of Potassium Alkoxides for Generating Hetero Manganese-Potassium Dinuclear Active Species. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32346933 DOI: 10.1002/Chem.202001447 |
0.459 |
|
| 2020 |
Zhu C, Liu J, Mai B, Himo F, Bäckvall JE. Efficient Stereoselective Carbocyclization to cis-1,4-Disubstituted Heterocycles Enabled by Dual Pd/Electron Transfer Mediator (ETM) Catalysis. Journal of the American Chemical Society. PMID 32101690 DOI: 10.1021/Jacs.9B13700 |
0.403 |
|
| 2020 |
Sheng X, Kazemi M, Żądło-Dobrowolska A, Kroutil W, Himo F. Mechanism of Biocatalytic Friedel-Crafts Acylation by Acyltransferase from . Acs Catalysis. 10: 570-577. PMID 31929947 DOI: 10.1021/Acscatal.9B04208 |
0.757 |
|
| 2020 |
Jost E, Kazemi M, Mrkonjić V, Himo F, Winkler CK, Kroutil W. Variants of the Acyltransferase from Mycobacterium smegmatis Enable Enantioselective Acyl Transfer in Water Acs Catalysis. 10500-10507. DOI: 10.1021/Acscatal.0C02981 |
0.389 |
|
| 2020 |
Sheng X, Kazemi M, Planas F, Himo F. Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology Acs Catalysis. 10: 6430-6449. DOI: 10.1021/Acscatal.0C00983 |
0.686 |
|
| 2019 |
Kazemi M, Sheng X, Himo F. Origins of Enantiopreference of Mycobacterium smegmatis Acyl Transferase: A Computational Analysis. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31294500 DOI: 10.1002/Chem.201902351 |
0.739 |
|
| 2019 |
Sheng X, Himo F. Enzymatic Pictet-Spengler Reaction: Computational Study of the Mechanism and Enantioselectivity of Norcoclaurine Synthase. Journal of the American Chemical Society. PMID 31265268 DOI: 10.1021/Jacs.9B04591 |
0.776 |
|
| 2019 |
Brea O, Daver H, Rebek J, Himo F. Modeling Decomposition of N-Nitrosoamides in a Self-Assembled Capsule. The Journal of Organic Chemistry. PMID 31062978 DOI: 10.1021/Acs.Joc.9B01034 |
0.773 |
|
| 2019 |
Planas F, McLeish MJ, Himo F. Computational characterization of enzyme-bound thiamin diphosphate reveals a surprisingly stable tricyclic state: implications for catalysis. Beilstein Journal of Organic Chemistry. 15: 145-159. PMID 30745990 DOI: 10.3762/Bjoc.15.15 |
0.516 |
|
| 2019 |
Hofer G, Payer SE, Plasch K, Baerland N, Marschall SA, Sheng X, Vonck J, Gruber K, Himo F, Leys D, Faber K, Keller W, Glueck SM, Pavkov-Keller T. Regioselective carboxylation by prenylated flavin and Mn-dependent decarboxylases Acta Crystallographica Section A. 75. DOI: 10.1107/S2053273319094373 |
0.662 |
|
| 2019 |
Harvey JN, Himo F, Maseras F, Perrin L. Scope and Challenge of Computational Methods for Studying Mechanism and Reactivity in Homogeneous Catalysis Acs Catalysis. 9: 6803-6813. DOI: 10.1021/Acscatal.9B01537 |
0.344 |
|
| 2019 |
Planas F, McLeish MJ, Himo F. Computational Study of Enantioselective Carboligation Catalyzed by Benzoylformate Decarboxylase Acs Catalysis. 9: 5657-5667. DOI: 10.1021/Acscatal.9B01084 |
0.558 |
|
| 2019 |
Guđmundsson A, Gustafson KPJ, Mai BK, Hobiger V, Himo F, Bäckvall J. Diastereoselective Synthesis of N-Protected 2,3-Dihydropyrroles via Iron-Catalyzed Cycloisomerization of α-Allenic Sulfonamides Acs Catalysis. 9: 1733-1737. DOI: 10.1021/Acscatal.8B05029 |
0.416 |
|
| 2019 |
Brea O, Daver H, Rebek J, Himo F. Mechanism(s) of thermal decomposition of N-Nitrosoamides: A density functional theory study Tetrahedron. 75: 929-935. DOI: 10.1016/J.Tet.2018.12.054 |
0.776 |
|
| 2018 |
Sheng X, Plasch K, Payer SE, Ertl C, Hofer G, Keller W, Braeuer S, Goessler W, Glueck SM, Himo F, Faber K. Reaction Mechanism and Substrate Specificity of -orotate Decarboxylase: A Combined Theoretical and Experimental Study. Frontiers in Chemistry. 6: 608. PMID 30619817 DOI: 10.3389/Fchem.2018.00608 |
0.773 |
|
| 2018 |
Mai BK, Szabó KJ, Himo F. Mechanisms of Rh-Catalyzed Oxyaminofluorination and Oxyaminotrifluoromethylthiolation of Diazocarbonyl Compounds with Electrophilic Reagents. Organic Letters. PMID 30350651 DOI: 10.1021/Acs.Orglett.8B02628 |
0.492 |
|
| 2018 |
Zhu C, Yang B, Mai BK, Palazzotto S, Qiu Y, Gudmundsson A, Ricke A, Himo F, Bäckvall JE. Highly Selective Palladium-Catalyzed Hydroborylative Carbocyclization of Bisallenes to Seven-Membered Rings. Journal of the American Chemical Society. PMID 30281287 DOI: 10.1021/Jacs.8B08708 |
0.483 |
|
| 2018 |
Daver H, Algarra AG, Rebek J, Harvey JN, Himo F. A Mixed Explicit-Implicit Solvation Approach for Modeling of Alkane Complexation in Water-Soluble Self-Assembled Capsules. Journal of the American Chemical Society. PMID 30185035 DOI: 10.1021/Jacs.8B06984 |
0.319 |
|
| 2018 |
Planas F, Sheng X, McLeish MJ, Himo F. A Theoretical Study of the Benzoylformate Decarboxylase Reaction Mechanism. Frontiers in Chemistry. 6: 205. PMID 29998094 DOI: 10.3389/Fchem.2018.00205 |
0.767 |
|
| 2018 |
Kazemi M, Socan J, Himo F, Åqvist J. Mechanistic alternatives for peptide bond formation on the ribosome. Nucleic Acids Research. PMID 29746669 DOI: 10.1093/Nar/Gky367 |
0.489 |
|
| 2018 |
Kazemi M, Sheng X, Kroutil W, Himo F. Computational Study ofMycobacterium smegmatisAcyl Transferase Reaction Mechanism and Specificity Acs Catalysis. 8: 10698-10706. DOI: 10.1021/Acscatal.8B03360 |
0.775 |
|
| 2018 |
Mai BK, Szabó KJ, Himo F. Mechanisms of Rh-Catalyzed Oxyfluorination and Oxytrifluoromethylation of Diazocarbonyl Compounds with Hypervalent Fluoroiodine Acs Catalysis. 8: 4483-4492. DOI: 10.1021/Acscatal.8B00667 |
0.53 |
|
| 2018 |
Das B, Daver H, Pyrkosz-Bulska M, Gumienna-Kontecka E, Himo F, Nordlander E. An Unsymmetric Ligand with a N5
O2
Donor Set and Its Corresponding Dizinc Complex: A Structural and Functional Phosphoesterase Model European Journal of Inorganic Chemistry. 2018: 4004-4013. DOI: 10.1002/Ejic.201701416 |
0.418 |
|
| 2017 |
Manta B, Cassimjee KE, Himo F. Quantum Chemical Study of Dual-Substrate Recognition in ω-Transaminase. Acs Omega. 2: 890-898. PMID 30023618 DOI: 10.1021/acsomega.6b00376 |
0.387 |
|
| 2017 |
Sheng X, Patskovsky Y, Vladimirova A, Bonanno JB, Almo SC, Himo F, Raushel FM. Mechanism and Structure of γ-Resorcylate Decarboxylase. Biochemistry. PMID 29283551 DOI: 10.1021/Acs.Biochem.7B01213 |
0.75 |
|
| 2017 |
Bäckvall JE, Qiu Y, Mendoza A, Posevins D, Himo F, Kalek M. Mechanistic Insight into Enantioselective Palladium-Catalyzed Oxidative Carbocyclization-Borylation of Enallenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29266429 DOI: 10.1002/Chem.201705239 |
0.755 |
|
| 2017 |
Huang G, Diner C, Szabó KJ, Himo F. Mechanism and Stereoselectivity of the BINOL-Catalyzed Allylboration of Skatoles. Organic Letters. PMID 29039676 DOI: 10.1021/Acs.Orglett.7B02901 |
0.518 |
|
| 2017 |
Daver H, Harvey JN, Rebek J, Himo F. Quantum Chemical Modeling of Cycloaddition Reaction in a Self-Assembled Capsule. Journal of the American Chemical Society. PMID 29019655 DOI: 10.1021/Jacs.7B09102 |
0.467 |
|
| 2017 |
Payer S, Marshall SA, Bärland N, Sheng X, Reiter T, Dordic A, Steinkellner G, Wuensch C, Kaltwasser S, Fisher K, Rigby SEJ, Macheroux P, Vonck J, Gruber K, Faber K, ... Himo F, et al. Regioselective para-Carboxylation of Catechols by a Prenylated Flavin Dependent Decarboxylase. Angewandte Chemie (International Ed. in English). PMID 28857436 DOI: 10.1002/Anie.201708091 |
0.733 |
|
| 2017 |
Moa S, Himo F. Quantum chemical study of mechanism and stereoselectivity of secondary alcohol dehydrogenase. Journal of Inorganic Biochemistry. 175: 259-266. PMID 28803132 DOI: 10.1016/J.Jinorgbio.2017.07.022 |
0.481 |
|
| 2017 |
Payer SE, Sheng X, Pollak H, Wuensch C, Steinkellner G, Himo F, Glueck SM, Faber K. Exploring the Catalytic Promiscuity of Phenolic Acid Decarboxylases: Asymmetric, 1,6-Conjugate Addition of Nucleophiles Across 4-Hydroxystyrene. Advanced Synthesis & Catalysis. 359: 2066-2075. PMID 28713228 DOI: 10.1002/Adsc.201700247 |
0.731 |
|
| 2017 |
Kalek M, Himo F. 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. Journal of the American Chemical Society. PMID 28675701 DOI: 10.1021/Jacs.7B01931 |
0.759 |
|
| 2017 |
Himo F. Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions. Journal of the American Chemical Society. 139: 6780-6786. PMID 28493715 DOI: 10.1021/Jacs.7B02671 |
0.368 |
|
| 2017 |
Lundberg H, Tinnis F, Zhang J, Algarra AG, Himo F, Adolfsson H. Mechanistic Elucidation of Zirconium-Catalyzed Direct Amidation. Journal of the American Chemical Society. PMID 28102675 DOI: 10.1021/Jacs.6B10973 |
0.478 |
|
| 2017 |
Guđmundsson A, Gustafson KPJ, Mai BK, Yang B, Himo F, Bäckvall J. Efficient Formation of 2,3-Dihydrofurans via Iron-Catalyzed Cycloisomerization of α-Allenols Acs Catalysis. 8: 12-16. DOI: 10.1021/Acscatal.7B03515 |
0.414 |
|
| 2017 |
Sheng X, Zhu W, Huddleston J, Xiang DF, Raushel FM, Richards NGJ, Himo F. A Combined Experimental-Theoretical Study of the LigW-Catalyzed Decarboxylation of 5-Carboxyvanillate in the Metabolic Pathway for Lignin Degradation Acs Catalysis. 7: 4968-4974. DOI: 10.1021/Acscatal.7B01166 |
0.702 |
|
| 2017 |
Sheng X, Himo F. Theoretical Study of Enzyme Promiscuity: Mechanisms of Hydration and Carboxylation Activities of Phenolic Acid Decarboxylase Acs Catalysis. 7: 1733-1741. DOI: 10.1021/Acscatal.6B03249 |
0.755 |
|
| 2017 |
Zhang J, Szabó KJ, Himo F. Metathesis Mechanism of Zinc-Catalyzed Fluorination of Alkenes with Hypervalent Fluoroiodine Acs Catalysis. 7: 1093-1100. DOI: 10.1021/Acscatal.6B02731 |
0.515 |
|
| 2017 |
Santoro S, Himo F. Mechanism and selectivity of rhodium-catalyzed CH bond arylation of indoles International Journal of Quantum Chemistry. 118: e25526. DOI: 10.1002/Qua.25526 |
0.748 |
|
| 2016 |
Santoro S, Kalek M, Huang G, Himo F. Elucidation of Mechanisms and Selectivities of Metal-Catalyzed Reactions using Quantum Chemical Methodology. Accounts of Chemical Research. PMID 27082700 DOI: 10.1021/Acs.Accounts.6B00050 |
0.834 |
|
| 2016 |
Daver H, Das B, Nordlander E, Himo F. Theoretical Study of Phosphodiester Hydrolysis and Transesterification Catalyzed by an Unsymmetric Biomimetic Dizinc Complex. Inorganic Chemistry. PMID 26812142 DOI: 10.1021/Acs.Inorgchem.5B02733 |
0.521 |
|
| 2016 |
Kazemi M, Himo F, Åqvist J. Enzyme catalysis by entropy without Circe effect. Proceedings of the National Academy of Sciences of the United States of America. 113: 2406-11. PMID 26755610 DOI: 10.1073/Pnas.1521020113 |
0.532 |
|
| 2016 |
Bunrit A, Dahlstrand C, Srifa P, Olsson SK, Huang G, Biswas S, Himo F, Samec JSM. Nucleophilic substitution of the hydroxyl group in stereogenic alcohols with chirality transfer Synlett. 27: 173-176. DOI: 10.1055/S-0035-1560494 |
0.398 |
|
| 2016 |
Kazemi M, Himo F, Åqvist J. Peptide Release on the Ribosome Involves Substrate-Assisted Base Catalysis Acs Catalysis. 6: 8432-8439. DOI: 10.1021/Acscatal.6B02842 |
0.45 |
|
| 2016 |
Lind MES, Himo F. Quantum Chemical Modeling of Enantioconvergency in Soluble Epoxide Hydrolase Acs Catalysis. 6: 8145-8155. DOI: 10.1021/Acscatal.6B01562 |
0.561 |
|
| 2016 |
Liao RZ, Santoro S, Gotsev M, Marcelli T, Himo F. Origins of Stereoselectivity in Peptide-Catalyzed Kinetic Resolution of Alcohols Acs Catalysis. 6: 1165-1171. DOI: 10.1021/Acscatal.5B02131 |
0.789 |
|
| 2015 |
Huang G, Kalek M, Liao RZ, Himo F. Mechanism, reactivity, and selectivity of the iridium-catalyzed C(sp(3))-H borylation of chlorosilanes. Chemical Science. 6: 1735-1746. PMID 29163873 DOI: 10.1039/C4Sc01592D |
0.8 |
|
| 2015 |
Romanini S, Galletti E, Caruana L, Mazzanti A, Himo F, Santoro S, Fochi M, Bernardi L. Catalytic Asymmetric Reactions of 4-Substituted Indoles with Nitroethene: A Direct Entry to Ergot Alkaloid Structures. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26486074 DOI: 10.1002/Chem.201502655 |
0.736 |
|
| 2015 |
Sheng X, Lind ME, Himo F. Theoretical study of the reaction mechanism of phenolic acid decarboxylase. The Febs Journal. 282: 4703-13. PMID 26408050 DOI: 10.1111/Febs.13525 |
0.77 |
|
| 2015 |
Cassimjee KE, Manta B, Himo F. A quantum chemical study of the ω-transaminase reaction mechanism. Organic & Biomolecular Chemistry. 13: 8453-64. PMID 26154047 DOI: 10.1039/C5Ob00690B |
0.556 |
|
| 2015 |
Bunrit A, Dahlstrand C, Olsson SK, Srifa P, Huang G, Orthaber A, Sjöberg PJ, Biswas S, Himo F, Samec JS. Brønsted acid-catalyzed intramolecular nucleophilic substitution of the hydroxyl group in stereogenic alcohols with chirality transfer. Journal of the American Chemical Society. 137: 4646-9. PMID 25803790 DOI: 10.1021/Jacs.5B02013 |
0.447 |
|
| 2015 |
Santoro S, Liao RZ, Marcelli T, Hammar P, Himo F. Theoretical study of mechanism and stereoselectivity of catalytic Kinugasa reaction. The Journal of Organic Chemistry. 80: 2649-60. PMID 25654279 DOI: 10.1021/Jo502838P |
0.833 |
|
| 2014 |
Manta B, Raushel FM, Himo F. Reaction mechanism of zinc-dependent cytosine deaminase from Escherichia coli: a quantum-chemical study. The Journal of Physical Chemistry. B. 118: 5644-52. PMID 24833316 DOI: 10.1021/Jp501228S |
0.572 |
|
| 2014 |
Blomberg MR, Borowski T, Himo F, Liao RZ, Siegbahn PE. Quantum chemical studies of mechanisms for metalloenzymes. Chemical Reviews. 114: 3601-58. PMID 24410477 DOI: 10.1021/Cr400388T |
0.742 |
|
| 2014 |
Das B, Daver H, Pyrkosz-Bulska M, Persch E, Barman SK, Mukherjee R, Gumienna-Kontecka E, Jarenmark M, Himo F, Nordlander E. A dinuclear zinc(II) complex of a new unsymmetric ligand with an N(5)O(2) donor set: a structural and functional model for the active site of zinc phosphoesterases. Journal of Inorganic Biochemistry. 132: 6-17. PMID 24001510 DOI: 10.1016/J.Jinorgbio.2013.08.001 |
0.405 |
|
| 2014 |
Lind MES, Himo F. Theoretical Study of Reaction Mechanism and Stereoselectivity of Arylmalonate Decarboxylase Acs Catalysis. 4: 4153-4160. DOI: 10.1021/Cs5009738 |
0.527 |
|
| 2014 |
Santoro S, Deiana L, Zhao G, Lin S, Himo F, Córdova A. Mechanism of Palladium/Amine Cocatalyzed Carbocyclization of Aldehydes with Alkynes and Its Merging with “Pd Oxidase Catalysis” Acs Catalysis. 4: 4474-4484. DOI: 10.1021/Cs500905R |
0.68 |
|
| 2014 |
Das B, Daver H, Singh A, Singh R, Haukka M, Demeshko S, Meyer F, Lisensky G, Jarenmark M, Himo F, Nordlander E. 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 European Journal of Inorganic Chemistry. 2204-2212. DOI: 10.1002/Ejic.201301375 |
0.328 |
|
| 2013 |
Biswas S, Dahlstrand C, Watile RA, Kalek M, Himo F, Samec JS. 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. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 17939-50. PMID 24272980 DOI: 10.1002/Chem.201302485 |
0.708 |
|
| 2013 |
Malmgren J, Santoro S, Jalalian N, Himo F, Olofsson B. Arylation with unsymmetrical diaryliodonium salts: a chemoselectivity study. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 10334-42. PMID 23788251 DOI: 10.1002/Chem.201300860 |
0.736 |
|
| 2013 |
Huang G, Kalek M, Himo F. Mechanism and selectivity of rhodium-catalyzed 1:2 coupling of aldehydes and allenes. Journal of the American Chemical Society. 135: 7647-59. PMID 23659205 DOI: 10.1021/Ja4014166 |
0.749 |
|
| 2013 |
Hayashi Y, Santoro S, Azuma Y, Himo F, Ohshima T, Mashima K. Enzyme-like catalysis via ternary complex mechanism: alkoxy-bridged dinuclear cobalt complex mediates chemoselective O-esterification over N-amidation. Journal of the American Chemical Society. 135: 6192-9. PMID 23581978 DOI: 10.1021/Ja400367H |
0.692 |
|
| 2013 |
Lind ME, Himo F. Quantum chemistry as a tool in asymmetric biocatalysis: limonene epoxide hydrolase test case. Angewandte Chemie (International Ed. in English). 52: 4563-7. PMID 23512539 DOI: 10.1002/Anie.201300594 |
0.335 |
|
| 2012 |
Kalek M, Himo F. Combining Meyer-Schuster rearrangement with aldol and Mannich reactions: theoretical study of the intermediate interception strategy. Journal of the American Chemical Society. 134: 19159-69. PMID 23106444 DOI: 10.1021/Ja307892C |
0.779 |
|
| 2012 |
Jiménez-Halla JO, Kalek M, Stawinski J, Himo F. Computational study of the mechanism and selectivity of palladium-catalyzed propargylic substitution with phosphorus nucleophiles. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 12424-36. PMID 22890875 DOI: 10.1002/Chem.201201026 |
0.768 |
|
| 2012 |
Ertem MZ, Cramer CJ, Himo F, Siegbahn PE. N-O bond cleavage mechanism(s) in nitrous oxide reductase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 17: 687-98. PMID 22434248 DOI: 10.1007/S00775-012-0888-X |
0.715 |
|
| 2012 |
Barbion J, Sorin G, Selkti M, Kellenberger E, Baati R, Santoro S, Himo F, Pancrazi A, Lannou MI, Ardisson J. Stereoselective functionalization of pyrrolidinone moiety towards the synthesis of salinosporamide A Tetrahedron. 68: 6504-6512. DOI: 10.1016/J.Tet.2012.05.103 |
0.656 |
|
| 2012 |
Nordin M, Liao R, Ahlford K, Adolfsson H, Himo F. Theoretical Study of Asymmetric Transfer Hydrogenation of Ketones Catalyzed by Amino Acid-Derived Rhodium Complexes Chemcatchem. 4: 1095-1104. DOI: 10.1002/Cctc.201200045 |
0.73 |
|
| 2011 |
Liao RZ, Yu JG, Himo F. Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation. Journal of Chemical Theory and Computation. 7: 1494-501. PMID 26610140 DOI: 10.1021/Ct200031T |
0.737 |
|
| 2011 |
Patton GC, Stenmark P, Gollapalli DR, Sevastik R, Kursula P, Flodin S, Schuler H, Swales CT, Eklund H, Himo F, Nordlund P, Hedstrom L. Cofactor mobility determines reaction outcome in the IMPDH and GMPR (β-α)8 barrel enzymes. Nature Chemical Biology. 7: 950-8. PMID 22037469 DOI: 10.1038/Nchembio.693 |
0.462 |
|
| 2011 |
Santoro S, Liao RZ, Himo F. Theoretical study of mechanism and selectivity of copper-catalyzed C-H bond amidation of indoles. The Journal of Organic Chemistry. 76: 9246-52. PMID 21978323 DOI: 10.1021/Jo201447E |
0.825 |
|
| 2011 |
Popović-Bijelić A, Kowol CR, Lind ME, Luo J, Himo F, Enyedy EA, Arion VB, Gräslund A. Ribonucleotide reductase inhibition by metal complexes of Triapine (3-aminopyridine-2-carboxaldehyde thiosemicarbazone): a combined experimental and theoretical study. Journal of Inorganic Biochemistry. 105: 1422-31. PMID 21955844 DOI: 10.1016/J.Jinorgbio.2011.07.003 |
0.346 |
|
| 2011 |
Chojnacka K, Santoro S, Awartani R, Richards NG, Himo F, Aponick A. Synthetic studies on the solanacol ABC ring system by cation-initiated cascade cyclization: implications for strigolactone biosynthesis. Organic & Biomolecular Chemistry. 9: 5350-3. PMID 21706088 DOI: 10.1039/C1Ob05751K |
0.71 |
|
| 2011 |
Liao RZ, Yu JG, Himo F. Tungsten-dependent formaldehyde ferredoxin oxidoreductase: reaction mechanism from quantum chemical calculations. Journal of Inorganic Biochemistry. 105: 927-36. PMID 21530474 DOI: 10.1016/J.Jinorgbio.2011.03.020 |
0.775 |
|
| 2011 |
Goncalves S, Santoro S, Nicolas M, Wagner A, Maillos P, Himo F, Baati R. Cationic cyclization of 2-alkenyl-1,3-dithiolanes: diastereoselective synthesis of trans-decalins. The Journal of Organic Chemistry. 76: 3274-85. PMID 21446693 DOI: 10.1021/Jo2001116 |
0.738 |
|
| 2011 |
Liao RZ, Georgieva P, Yu JG, Himo F. Mechanism of mycolic acid cyclopropane synthase: a theoretical study. Biochemistry. 50: 1505-13. PMID 21241051 DOI: 10.1021/Bi101493P |
0.781 |
|
| 2011 |
Jalilian E, Liao R, Himo F, Brismar H, Laurell F, Lidin S. Luminescence properties of the Cu4I62− cluster Crystengcomm. 13: 4729. DOI: 10.1039/C0Ce00909A |
0.682 |
|
| 2011 |
Liao R, Himo F. Theoretical Study of the Chemoselectivity of Tungsten-Dependent Acetylene Hydratase Acs Catalysis. 1: 937-944. DOI: 10.1021/Cs200242M |
0.763 |
|
| 2011 |
Jalilian E, Liao R, Himo F, Lidin S. Luminescence properties of monoclinic Cu4I4(Piperidine)4 Materials Research Bulletin. 46: 1192-1196. DOI: 10.1016/J.Materresbull.2011.04.012 |
0.665 |
|
| 2011 |
Siegbahn PEM, Himo F. The quantum chemical cluster approach for modeling enzyme reactions Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 323-336. DOI: 10.1002/Wcms.13 |
0.641 |
|
| 2011 |
Ibrahem I, Santoro S, Himo F, Córdova A. Enantioselective Conjugate Silyl Additions to α,β-Unsaturated Aldehydes Catalyzed by Combination of Transition Metal and Chiral Amine Catalysts Advanced Synthesis & Catalysis. 353: 245-252. DOI: 10.1002/Adsc.201000908 |
0.719 |
|
| 2010 |
Liao RZ, Yu JG, Himo F. Mechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations. Proceedings of the National Academy of Sciences of the United States of America. 107: 22523-7. PMID 21149684 DOI: 10.1073/Pnas.1014060108 |
0.779 |
|
| 2010 |
Liao RZ, Yu JG, Himo F. Phosphate mono- and diesterase activities of the trinuclear zinc enzyme nuclease P1--insights from quantum chemical calculations. Inorganic Chemistry. 49: 6883-8. PMID 20604512 DOI: 10.1021/Ic100266N |
0.755 |
|
| 2010 |
Hammar P, Ghobril C, Antheaume C, Wagner A, Baati R, Himo F. Theoretical mechanistic study of the TBD-catalyzed intramolecular aldol reaction of ketoaldehydes. The Journal of Organic Chemistry. 75: 4728-36. PMID 20545376 DOI: 10.1021/Jo100488G |
0.546 |
|
| 2010 |
Chowdhury S, Himo F, Russo N, Sicilia E. Mechanistic investigation of the hydrogenation of O(2) by a transfer hydrogenation catalyst. Journal of the American Chemical Society. 132: 4178-90. PMID 20218699 DOI: 10.1021/Ja908453K |
0.318 |
|
| 2010 |
Liao RZ, Yu JG, Himo F. Reaction mechanism of the trinuclear zinc enzyme phospholipase C: a density functional theory study. The Journal of Physical Chemistry. B. 114: 2533-40. PMID 20121060 DOI: 10.1021/Jp910992F |
0.775 |
|
| 2010 |
Georgieva P, Himo F. Quantum chemical modeling of enzymatic reactions: the case of histone lysine methyltransferase. Journal of Computational Chemistry. 31: 1707-14. PMID 20082388 DOI: 10.1002/Jcc.21458 |
0.45 |
|
| 2010 |
Liao RZ, Himo F, Yu JG, Liu RZ. Dipeptide hydrolysis by the dinuclear zinc enzyme human renal dipeptidase: mechanistic insights from DFT calculations. Journal of Inorganic Biochemistry. 104: 37-46. PMID 19879002 DOI: 10.1016/J.Jinorgbio.2009.09.025 |
0.842 |
|
| 2010 |
Ghobril C, Hammar P, Kodepelly S, Spiess B, Wagner A, Himo F, Baati R. Structure-Reactivity Relationship Studies for Guanidine-Organocatalyzed Direct Intramolecular Aldolization of Ketoaldehydes Chemcatchem. 2: 1573-1581. DOI: 10.1002/Cctc.201000227 |
0.453 |
|
| 2009 |
Georgieva P, Wu Q, McLeish MJ, Himo F. The reaction mechanism of phenylethanolamine N-methyltransferase: a density functional theory study. Biochimica Et Biophysica Acta. 1794: 1831-7. PMID 19733262 DOI: 10.1016/J.Bbapap.2009.08.022 |
0.514 |
|
| 2009 |
Sevastik R, Whitman CP, Himo F. Reaction mechanism of cis-3-chloroacrylic acid dehalogenase: a theoretical study. Biochemistry. 48: 9641-9. PMID 19725565 DOI: 10.1021/Bi900879A |
0.471 |
|
| 2009 |
Siegbahn PEM, Himo F. Recent developments of the quantum chemical cluster approach for modeling enzyme reactions Journal of Biological Inorganic Chemistry. 14: 643-651. PMID 19437047 DOI: 10.1007/S00775-009-0511-Y |
0.633 |
|
| 2009 |
Liao RZ, Yu JG, Himo F. Reaction mechanism of the dinuclear zinc enzyme N-acyl-L-homoserine lactone hydrolase: a quantum chemical study. Inorganic Chemistry. 48: 1442-8. PMID 19159270 DOI: 10.1021/Ic801531N |
0.779 |
|
| 2009 |
Chen SL, Fang WH, Himo F. Reaction mechanism of the binuclear zinc enzyme glyoxalase II - A theoretical study. Journal of Inorganic Biochemistry. 103: 274-81. PMID 19062100 DOI: 10.1016/J.Jinorgbio.2008.10.016 |
0.565 |
|
| 2009 |
Liao R, Himo F, Yu J, Liu R. Theoretical Study of the RNA Hydrolysis Mechanism of the Dinuclear Zinc Enzyme RNase Z European Journal of Inorganic Chemistry. 2009: 2967-2972. DOI: 10.1002/Ejic.200900202 |
0.8 |
|
| 2009 |
Marcelli T, Hammar P, Himo F. Origin of Enantioselectivity in the Organocatalytic Reductive Amination of α-Branched Aldehydes Advanced Synthesis & Catalysis. 351: 525-529. DOI: 10.1002/Adsc.200800613 |
0.323 |
|
| 2008 |
Hopmann KH, Himo F. Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase. Journal of Chemical Theory and Computation. 4: 1129-37. PMID 26636366 DOI: 10.1021/Ct8000443 |
0.53 |
|
| 2008 |
Kim J, Tsai PC, Chen SL, Himo F, Almo SC, Raushel FM. Structure of diethyl phosphate bound to the binuclear metal center of phosphotriesterase. Biochemistry. 47: 9497-504. PMID 18702530 DOI: 10.1021/Bi800971V |
0.391 |
|
| 2008 |
Marcelli T, Hammar P, Himo F. Phosphoric acid catalyzed enantioselective transfer hydrogenation of imines: a density functional theory study of reaction mechanism and the origins of enantioselectivity. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 8562-71. PMID 18683177 DOI: 10.1002/Chem.200800890 |
0.507 |
|
| 2008 |
Hopmann KH, Himo F. Cyanolysis and azidolysis of epoxides by haloalcohol dehalogenase: theoretical study of the reaction mechanism and origins of regioselectivity. Biochemistry. 47: 4973-82. PMID 18393443 DOI: 10.1021/Bi800001R |
0.527 |
|
| 2008 |
Liao RZ, Yu JG, Raushel FM, Himo F. Theoretical investigation of the reaction mechanism of the dinuclear zinc enzyme dihydroorotase. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 4287-92. PMID 18366031 DOI: 10.1002/Chem.200701948 |
0.794 |
|
| 2008 |
Chen SL, Marino T, Fang WH, Russo N, Himo F. Peptide hydrolysis by the binuclear zinc enzyme aminopeptidase from Aeromonas proteolytica: a density functional theory study. The Journal of Physical Chemistry. B. 112: 2494-500. PMID 18247603 DOI: 10.1021/Jp710035J |
0.439 |
|
| 2008 |
Hammar P, Córdova A, Himo F. Density functional theory study of the stereoselectivity in small peptide-catalyzed intermolecular aldol reactions Tetrahedron: Asymmetry. 19: 1617-1621. DOI: 10.1016/J.Tetasy.2008.06.014 |
0.489 |
|
| 2008 |
Georgieva P, Himo F. Density functional theory study of the reaction mechanism of the DNA repairing enzyme alkylguanine alkyltransferase Chemical Physics Letters. 463: 214-218. DOI: 10.1016/J.Cplett.2008.08.043 |
0.382 |
|
| 2008 |
Chen S, Fang W, Himo F. Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase Theoretical Chemistry Accounts. 120: 515-522. DOI: 10.1007/S00214-008-0430-Y |
0.396 |
|
| 2008 |
Marcelli T, Himo F. Reaction of Carboxylic Acids with Isocyanides: A Mechanistic DFT Study European Journal of Organic Chemistry. 2008: 4751-4754. DOI: 10.1002/Ejoc.200800710 |
0.472 |
|
| 2008 |
Hopmann KH, Himo F. On the Role of Tyrosine as Catalytic Base in Nitrile Hydratase European Journal of Inorganic Chemistry. 2008: 3452-3459. DOI: 10.1002/Ejic.200800250 |
0.555 |
|
| 2008 |
Hopmann KH, Himo F. Theoretical Investigation of the Second-Shell Mechanism of Nitrile Hydratase European Journal of Inorganic Chemistry. 2008: 1406-1412. DOI: 10.1002/Ejic.200701137 |
0.366 |
|
| 2007 |
Sevastik R, Himo F. Quantum chemical modeling of enzymatic reactions: the case of 4-oxalocrotonate tautomerase. Bioorganic Chemistry. 35: 444-57. PMID 17904194 DOI: 10.1016/J.Bioorg.2007.08.003 |
0.536 |
|
| 2007 |
Hopmann KH, Guo JD, Himo F. Theoretical investigation of the first-shell mechanism of nitrile hydratase. Inorganic Chemistry. 46: 4850-6. PMID 17497847 DOI: 10.1021/Ic061894C |
0.476 |
|
| 2007 |
Chen SL, Fang WH, Himo F. Theoretical study of the phosphotriesterase reaction mechanism. The Journal of Physical Chemistry. B. 111: 1253-5. PMID 17253743 DOI: 10.1021/Jp068500N |
0.566 |
|
| 2007 |
Hammar P, Marcelli T, Hiemstra H, Himo F. Density functional theory study of the Cinchona thiourea-catalyzed Henry reaction: Mechanism and enantioselectivity Advanced Synthesis and Catalysis. 349: 2537-2548. DOI: 10.1002/Adsc.200700367 |
0.479 |
|
| 2006 |
Hopmann KH, Himo F. Insights into the reaction mechanism of soluble epoxide hydrolase from theoretical active site mutants. The Journal of Physical Chemistry. B. 110: 21299-310. PMID 17048959 DOI: 10.1021/Jp063830T |
0.473 |
|
| 2006 |
Hopmann KH, Himo F. Theoretical study of the full reaction mechanism of human soluble epoxide hydrolase. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 6898-909. PMID 16856182 DOI: 10.1002/Chem.200501519 |
0.486 |
|
| 2006 |
Velichkova P, Himo F. Theoretical study of the methyl transfer in guanidinoacetate methyltransferase. The Journal of Physical Chemistry. B. 110: 16-9. PMID 16471489 DOI: 10.1021/Jp055120D |
0.441 |
|
| 2005 |
Himo F, Guo JD, Rinaldo-Matthis A, Nordlund P. Reaction mechanism of deoxyribonucleotidase: a theoretical study. The Journal of Physical Chemistry. B. 109: 20004-8. PMID 16853585 DOI: 10.1021/Jp0546150 |
0.497 |
|
| 2005 |
Velichkova P, Himo F. Methyl transfer in glycine N-methyltransferase. A theoretical study. The Journal of Physical Chemistry. B. 109: 8216-9. PMID 16851960 DOI: 10.1021/Jp0443254 |
0.439 |
|
| 2005 |
Bassan A, Zou W, Reyes E, Himo F, Córdova A. The origin of stereoselectivity in primary amino acid catalyzed intermolecular aldol reactions. Angewandte Chemie (International Ed. in English). 44: 7028-32. PMID 16259017 DOI: 10.1002/Anie.200502388 |
0.409 |
|
| 2005 |
Hopmann KH, Hallberg BM, Himo F. Catalytic mechanism of limonene epoxide hydrolase, a theoretical study. Journal of the American Chemical Society. 127: 14339-47. PMID 16218628 DOI: 10.1021/Ja050940P |
0.498 |
|
| 2005 |
Himo F. C-C bond formation and cleavage in radical enzymes, a theoretical perspective. Biochimica Et Biophysica Acta. 1707: 24-33. PMID 15721604 DOI: 10.1016/J.Bbabio.2004.04.006 |
0.456 |
|
| 2005 |
Himo F, Lovell T, Hilgraf R, Rostovtsev VV, Noodleman L, Sharpless KB, Fokin VV. Copper(I)-catalyzed synthesis of azoles. DFT study predicts unprecedented reactivity and intermediates. Journal of the American Chemical Society. 127: 210-6. PMID 15631470 DOI: 10.1021/Ja0471525 |
0.395 |
|
| 2005 |
Himo F. Quantum chemical modeling of enzyme active sites and reaction mechanisms Theoretical Chemistry Accounts. 116: 232-240. DOI: 10.1007/S00214-005-0012-1 |
0.467 |
|
| 2004 |
Córdova A, Sundén H, Bøgevig A, Johansson M, Himo F. The direct catalytic asymmetric alpha-aminooxylation reaction: development of stereoselective routes to 1,2-diols and 1,2-amino alcohols and density functional calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 3673-84. PMID 15281151 DOI: 10.1002/Chem.200400137 |
0.396 |
|
| 2004 |
Noodleman L, Lovell T, Han WG, Li J, Himo F. Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems. Chemical Reviews. 104: 459-508. PMID 14871132 DOI: 10.1021/Cr020625A |
0.491 |
|
| 2004 |
Guo J, Himo F. Catalytic Mechanism of Pyruvate−Formate Lyase Revisited The Journal of Physical Chemistry B. 108: 15347-15354. DOI: 10.1021/Jp0478054 |
0.509 |
|
| 2004 |
Liu T, Han WG, Himo F, Ullmann GM, Bashford D, Toutchkine A, Hahn KM, Noodleman L. Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes Journal of Physical Chemistry A. 108: 3545-3555. DOI: 10.1021/Jp031062P |
0.358 |
|
| 2003 |
Himo F, Demko ZP, Noodleman L. Density functional theory study of the intramolecular [2 + 3] cycloaddition of azide to nitriles. The Journal of Organic Chemistry. 68: 9076-80. PMID 14604383 DOI: 10.1021/Jo030137I |
0.405 |
|
| 2003 |
Han WG, Liu T, Himo F, Toutchkine A, Bashford D, Hahn KM, Noodleman L. A theoretical study of the UV/visible absorption and emission solvatochromic properties of solvent-sensitive dyes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 4: 1084-94. PMID 14596006 DOI: 10.1002/Cphc.200300801 |
0.35 |
|
| 2003 |
Himo F, Demko ZP, Noodleman L, Sharpless KB. Why is tetrazole formation by addition of azide to organic nitriles catalyzed by zinc(II) salts? Journal of the American Chemical Society. 125: 9983-7. PMID 12914461 DOI: 10.1021/Ja030204Q |
0.437 |
|
| 2003 |
Torres RA, Himo F, Bruice TC, Noodleman L, Lovell T. Theoretical examination of Mg(2+)-mediated hydrolysis of a phosphodiester linkage as proposed for the hammerhead ribozyme. Journal of the American Chemical Society. 125: 9861-7. PMID 12904054 DOI: 10.1021/Ja021451H |
0.481 |
|
| 2003 |
Himo F, Siegbahn PEM. Quantum chemical studies of radical-containing enzymes Chemical Reviews. 103: 2421-2456. PMID 12797836 DOI: 10.1021/Cr020436S |
0.619 |
|
| 2003 |
Guo J, Luo Y, Himo F. DNA Repair by Spore Photoproduct Lyase: A Density Functional Theory Study The Journal of Physical Chemistry B. 107: 11188-11192. DOI: 10.1021/Jp034280R |
0.455 |
|
| 2003 |
Lovell T, Himo F, Han W, Noodleman L. Density functional methods applied to metalloenzymes Coordination Chemistry Reviews. 238: 211-232. DOI: 10.1016/S0010-8545(02)00331-4 |
0.491 |
|
| 2002 |
Himo F, Demko ZP, Noodleman L, Sharpless KB. Mechanisms of tetrazole formation by addition of azide to nitriles. Journal of the American Chemical Society. 124: 12210-6. PMID 12371861 DOI: 10.1021/Ja0206644 |
0.485 |
|
| 2002 |
Himo F, Noodleman L, Blomberg MRA, Siegbahn PEM. Relative acidities of ortho-substituted phenols, as models for modified tyrosines in proteins Journal of Physical Chemistry A. 106: 8757-8761. DOI: 10.1021/Jp025646N |
0.592 |
|
| 2002 |
Himo F. Catalytic Mechanism of Benzylsuccinate Synthase, a Theoretical Study The Journal of Physical Chemistry B. 106: 7688-7692. DOI: 10.1021/Jp014627V |
0.436 |
|
| 2002 |
Guo J, Luo Y, Himo F. Density functional theory study of the canthaxanthin and other carotenoid radical cations Chemical Physics Letters. 366: 73-81. DOI: 10.1016/S0009-2614(02)01541-5 |
0.311 |
|
| 2001 |
Himo F, Siegbahn PEM. Catalytic mechanism of glyoxalase I: A theoretical study Journal of the American Chemical Society. 123: 10280-10289. PMID 11603978 DOI: 10.1021/Ja010715H |
0.701 |
|
| 2001 |
Himo F. Density Functional Theory Study of the β-Carotene Radical Cation The Journal of Physical Chemistry A. 105: 7933-7937. DOI: 10.1021/Jp011473A |
0.343 |
|
| 2001 |
Cho KB, Himo F, Gräslund A, Siegbahn PEM. The substrate reaction mechanism of class III anaerobic ribonucleotide reductase Journal of Physical Chemistry B. 105: 6445-6452. DOI: 10.1021/Jp0107614 |
0.695 |
|
| 2001 |
Himo F, Eriksson LA. Catalytic Reactions of Radical Enzymes Theoretical and Computational Chemistry. 9: 145-181. DOI: 10.1016/S1380-7323(01)80005-4 |
0.475 |
|
| 2000 |
Himo F, Siegbahn PEM. Very Stable Ribonucleotide Substrate Radical Relevant for Class I Ribonucleotide Reductase The Journal of Physical Chemistry B. 104: 7502-7509. DOI: 10.1021/Jp000752F |
0.688 |
|
| 2000 |
Engström M, Himo F, Gräslund A, Minaev B, Vahtras O, Agren H. Hydrogen Bonding to Tyrosyl Radical Analyzed by Ab Initio g-Tensor Calculations The Journal of Physical Chemistry A. 104: 5149-5153. DOI: 10.1021/Jp0006633 |
0.315 |
|
| 2000 |
Himo F, Eriksson LA, Maseras F, Siegbahn PEM. Catalytic mechanism of galactose oxidase: A theoretical study Journal of the American Chemical Society. 122: 8031-8036. DOI: 10.1021/Ja994527R |
0.662 |
|
| 2000 |
Himo F. Stability of protein-bound glycyl radical: a density functional theory study Chemical Physics Letters. 328: 270-276. DOI: 10.1016/S0009-2614(00)00932-5 |
0.328 |
|
| 2000 |
Engström M, Himo F, Ågren H. Ab initio g-tensor calculations of the thioether substituted tyrosyl radical in galactose oxidase Chemical Physics Letters. 319: 191-196. DOI: 10.1016/S0009-2614(00)00144-5 |
0.345 |
|
| 2000 |
Himo F, Eriksson LA, Blomberg MRA, Siegbahn PEM. Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins International Journal of Quantum Chemistry. 76: 714-723. DOI: 10.1002/(Sici)1097-461X(2000)76:6<714::Aid-Qua4>3.0.Co;2-F |
0.603 |
|
| 1999 |
Wetmore SD, Boyd RJ, Himo F, Eriksson LA. Reply to “Comment on Effects of Ionizing Radiation on Crystalline Cytosine Monohydrate” The Journal of Physical Chemistry B. 103: 3051-3052. DOI: 10.1021/Jp9848389 |
0.327 |
|
| 1999 |
Himo F, Babcock GT, Eriksson LA. Conformational analysis of quinone anion radicals in photosystem II and photosynthetic bacteria Journal of Physical Chemistry A. 103: 3745-3749. DOI: 10.1021/Jp984137B |
0.337 |
|
| 1999 |
Himo F, Babcock GT, Eriksson LA. Tyrosyl radical in galactose oxidase not strongly perturbed by cysteine cross-link Chemical Physics Letters. 313: 374-378. DOI: 10.1016/S0009-2614(99)00906-9 |
0.342 |
|
| 1998 |
Himo F, Eriksson LA. On the local structure of the glycyl radical in different enzymes Journal of the Chemical Society-Perkin Transactions 1. 305-308. DOI: 10.1039/A706138B |
0.352 |
|
| 1998 |
Siegbahn PEM, Eriksson L, Himo F, Pavlov M. Hydrogen Atom Transfer in Ribonucleotide Reductase (RNR) The Journal of Physical Chemistry B. 102: 10622-10629. DOI: 10.1021/Jp9827835 |
0.612 |
|
| 1998 |
Wetmore SD, Himo F, Boyd RJ, Eriksson LA. Effects of ionizing radiation on crystalline cytosine monohydrate Journal of Physical Chemistry B. 102: 7484-7491. DOI: 10.1021/Jp981691C |
0.428 |
|
| 1998 |
Himo F, Eriksson LA. Catalytic Mechanism of Pyruvate Formate-Lyase (PFL). A Theoretical Study Journal of the American Chemical Society. 120: 11449-11455. DOI: 10.1021/Ja9820947 |
0.466 |
|
| 1997 |
Himo F, Gräslund A, Eriksson LA. Density functional calculations on model tyrosyl radicals. Biophysical Journal. 72: 1556-67. PMID 9083661 DOI: 10.1016/S0006-3495(97)78803-9 |
0.348 |
|
| 1997 |
Eriksson LA, Himo F, Siegbahn PEM, Babcock GT. Electronic and magnetic properties of neutral and charged quinone and plastoquinone radicals Journal of Physical Chemistry A. 101: 9496-9504. DOI: 10.1021/Jp9720451 |
0.597 |
|
| 1995 |
Himo F, Eriksson LA. Density functional theory study of small alkali-metal cluster radicals Journal of the Chemical Society, Faraday Transactions. 91: 4343. DOI: 10.1039/Ft9959104343 |
0.343 |
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