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Manna, Rabindra Nath, Zinovjev, Kirill, Tuñón, Iñaki, Dybala-Defratyka, Agnieszka (2015) Dehydrochlorination of Hexachlorocyclohexanes Catalyzed by the LinA Dehydrohalogenase. A QM/MM Study. The Journal of Physical Chemistry B, 119 (49). 15100-15109 doi:10.1021/acs.jpcb.5b07538

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Reference TypeJournal (article/letter/editorial)
TitleDehydrochlorination of Hexachlorocyclohexanes Catalyzed by the LinA Dehydrohalogenase. A QM/MM Study
JournalThe Journal of Physical Chemistry B
AuthorsManna, Rabindra NathAuthor
Zinovjev, KirillAuthor
Tuñón, IñakiAuthor
Dybala-Defratyka, AgnieszkaAuthor
Year2015 (December 10)Volume119
Issue49
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpcb.5b07538Search in ResearchGate
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Mindat Ref. ID3885886Long-form Identifiermindat:1:5:3885886:6
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Full ReferenceManna, Rabindra Nath, Zinovjev, Kirill, Tuñón, Iñaki, Dybala-Defratyka, Agnieszka (2015) Dehydrochlorination of Hexachlorocyclohexanes Catalyzed by the LinA Dehydrohalogenase. A QM/MM Study. The Journal of Physical Chemistry B, 119 (49). 15100-15109 doi:10.1021/acs.jpcb.5b07538
Plain TextManna, Rabindra Nath, Zinovjev, Kirill, Tuñón, Iñaki, Dybala-Defratyka, Agnieszka (2015) Dehydrochlorination of Hexachlorocyclohexanes Catalyzed by the LinA Dehydrohalogenase. A QM/MM Study. The Journal of Physical Chemistry B, 119 (49). 15100-15109 doi:10.1021/acs.jpcb.5b07538
In(2015, December) The Journal of Physical Chemistry B Vol. 119 (49) American Chemical Society (ACS)

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Sowińska, Agata, Vasquez, Luis, Żaczek, Szymon, Manna, Rabindra Nath, Tuñón, Iñaki, Dybala-Defratyka, Agnieszka (2020) Seeking the Source of Catalytic Efficiency of Lindane Dehydrochlorinase, LinA. The Journal of Physical Chemistry B, 124 (46) 10353-10364 doi:10.1021/acs.jpcb.0c08976
Manna, Rabindra Nath, Dybala-Defratyka, Agnieszka (2013) Insights into the elimination mechanisms employed for the degradation of different hexachlorocyclohexane isomers using kinetic isotope effects and docking studies. Journal of Physical Organic Chemistry, 26 (10). 797-804 doi:10.1002/poc.3163
Smyrnova, Daryna, Zinovjev, Kirill, Tuñón, Iñaki, Ceulemans, Arnout (2016) Thermal Isomerization Mechanism in Dronpa and Its Mutants. The Journal of Physical Chemistry B, 120 (50). 12820-12825 doi:10.1021/acs.jpcb.6b10859
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Sánchez-Tarín, María, Swiderek, Katarzyna, Roca, Maite, Tuñón, Iñaki (2015) Enzyme Promiscuity in Enolase Superfamily. Theoretical Study ofo-Succinylbenzoate Synthase Using QM/MM Methods. The Journal of Physical Chemistry B, 119 (5). 1899-1911 doi:10.1021/jp511147b
García-Meseguer, Rafael, Zinovjev, Kirill, Roca, Maite, Ruiz-Pernía, Javier J., Tuñón, Iñaki (2015) Linking Electrostatic Effects and Protein Motions in Enzymatic Catalysis. A Theoretical Analysis of Catechol O-Methyltransferase. The Journal of Physical Chemistry B, 119 (3). 873-882 doi:10.1021/jp505746x
Manna, Rabindra Nath, Grzybkowska, Anna, Gelman, Faina, Dybala-Defratyka, Agnieszka (2018) Carbon-bromine bond cleavage – A perspective from bromine and carbon kinetic isotope effects on model debromination reactions. Chemosphere, 193. 17-23 doi:10.1016/j.chemosphere.2017.10.153
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Saez, David Adrian, Zinovjev, Kirill, Tuñón, Iñaki, Vöhringer-Martinez, Esteban (2018) Catalytic Reaction Mechanism in Native and Mutant Catechol-O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis. The Journal of Physical Chemistry B, 122 (38). 8861-8871 doi:10.1021/acs.jpcb.8b07339
Kannath, Suraj, Adamczyk, Paweł, Wu, Langping, Richnow, Hans H., Dybala-Defratyka, Agnieszka (2019) Can Alkaline Hydrolysis of γ-HCH Serve as a Model Reaction to Study Its Aerobic Enzymatic Dehydrochlorination by LinA?. International Journal of Molecular Sciences, 20. 5955pp. doi:10.3390/ijms20235955
Zinovjev, Kirill, Tuñón, Iñaki (2015) Transition state ensemble optimization for reactions of arbitrary complexity. The Journal of Chemical Physics, 143 (13). 134111pp. doi:10.1063/1.4931596
 
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