Chemistry
Listando 29 trabajos del autor/autora 38
Lista de trabajos en el área Chemistry
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39
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6
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Article
Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational Modeling
Swiderek, Katarzyna; Tunon, Inaki; Williams, Ian H.; Moliner, Vicent
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
0002-7863 (2018)
DOI /
10.1021/jacs.7b13655
Green published, Green accepted
Mentions
67
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0
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2
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0
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Article
Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 M-pro by QM/MM computational methods
Swiderek, Katarzyna; Moliner, Vicent
CHEMICAL SCIENCE
2041-6520 (2020)
DOI /
10.1039/d0sc02823a
Green published, Gold
Mentions
31
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1
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2
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0
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Article
Discovery of SARS-CoV-2 M-pro peptide inhibitors from modelling substrate and ligand binding
Chan, H. T. Henry; Moesser, Marc A.; Walters, Rebecca K.; Malla, Tika R.; Twidale, Rebecca M.; John, Tobias; Deeks, Helen M.; Johnston-Wood, Tristan; Mikhailov, Victor; Sessions, Richard B.; Dawson, William; Salah, Eidarus; Lukacik, Petra; Strain-Damerell,
CHEMICAL SCIENCE
2041-6520 (2021)
DOI /
10.1039/d1sc03628a
Green submitted, Green published, Gold
Mentions
13
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0
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3
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0
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Article
Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level
Ren, Weiwu; Pengelly, Robert; Farren-Dai, Marco; Abadi, Saeideh Shamsi Kazem; Oehler, Verena; Akintola, Oluwafemi; Draper, Jason; Meanwell, Michael; Chakladar, Saswati; Swiderek, Katarzyna; Moliner, Vicent; Britton, Robert; Gloster, Tracey M.; Bennet, Andr
NATURE COMMUNICATIONS
(2018)
DOI /
10.1038/s41467-018-05702-7
Gold, Green published
Mentions
28
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0
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Mechanism of inhibition of SARS-CoV-2 M-pro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity
Arafet, Kemel; Serrano-Aparicio, Natalia; Lodola, Alessio; Mulholland, Adrian J.; Gonzalez, Florenci, V; Swiderek, Katarzyna; Moliner, Vicent
CHEMICAL SCIENCE
2041-6520 (2021)
DOI /
10.1039/d0sc06195f
Green published, Gold
Mentions
31
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0
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0
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Article
Reactivity and Selectivity of Iminium Organocatalysis Improved by a Protein Host
Nodling, Alexander R.; Swiderek, Katarzyna; Castillo, Raquel; Hall, Jonathan W.; Angelastro, Antonio; Morrill, Louis C.; Jin, YI; Tsai, Yu-Hsuan; Moliner, Vicent; Luk, Louis Y. P.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
1433-7851 (2018)
DOI /
10.1002/anie.201806850
Green published, Green accepted, Hybrid
Mentions
24
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0
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1
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0
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Article
Transfer hydrogenations catalyzed by streptavidin-hosted secondary amine organocatalysts
Santi, Nicolo; Morrill, Louis C.; Swiderek, Katarzyna; Moliner, Vicent; Luk, Louis Y. P.
CHEMICAL COMMUNICATIONS
1359-7345 (2021)
DOI /
10.1039/d0cc08142f
Gold other
Mentions
48
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0
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0
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Article
Exploring the Origin of Amidase Substrate Promiscuity in CALB by a Computational Approach
Galmes, Miquel A.; Garcia-Junceda, Eduardo; Swiderek, Katarzyna; Moliner, Vicent
ACS CATALYSIS
2155-5435 (2020)
DOI /
10.1021/acscatal.9b04002
Green published, Hybrid
Mentions
5
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0
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1
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Article
Glycoside hydrolase stabilization of transition state charge: new directions for inhibitor design
Ren, Weiwu; Farren-Dai, Marco; Sannikova, Natalia; Swiderek, Katarzyna; Wang, Yang; Akintola, Oluwafemi; Britton, Robert; Moliner, Vicent; Bennet, Andrew J.
CHEMICAL SCIENCE
2041-6520 (2020)
DOI /
10.1039/d0sc04401f
Green published, Gold
Mentions
15
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0
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0
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Article
Computational Studies Suggest Promiscuous Candida antarctica Lipase B as an Environmentally Friendly Alternative for the Production of Epoxides
Galmes, Miquel A.; Swiderek, Katarzyna; Moliner, Vicent
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2021)
DOI /
10.1021/acs.jcim.1c00425
Mentions
19
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0
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0
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Article
On the Origin of the Different Reversible Characters of Salinosporamide A and Homosalinosporamide A in the Covalent Inhibition of the Human 20S Proteasome
Serrano-Aparicio, Natalia; Moliner, Vicent; Swiderek, Katarzyna
ACS CATALYSIS
2155-5435 (2021)
DOI /
10.1021/acscatal.1c02614
Mentions
16
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Fundamental Insight into Glycoside Hydrolase-Catalyzed Hydrolysis of the Universal Koshland Substrates-Glycopyranosyl Fluorides
Farren-Dai, Marco; Sannikova, Natalia; Swiderek, Katarzyna; Moliner, Vicent; Bennet, Andrew J.
ACS CATALYSIS
2155-5435 (2021)
DOI /
10.1021/acscatal.1c01918
Mentions
80
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0
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0
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Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 M-pro Explored by QM/MM Simulations
Marti, Sergio; Arafet, Kemel; Lodola, Alessio; Mulholland, Adrian J.; Swiderek, Katarzyna; Moliner, Vicent
ACS CATALYSIS
(2021)
DOI /
10.1021/acscatal.1c04661
Mentions
14
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0
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0
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Nature of Irreversible Inhibition of Human 20S Proteasome by Salinosporamide A. The Critical Role of Lys-Asp Dyad Revealed from Electrostatic Effects Analysis
Serrano-Aparicio, Natalia; Moliner, Vicent; Swiderek, Katarzyna
ACS CATALYSIS
2155-5435 (2021)
DOI /
10.1021/acscatal.0c05313
Mentions
9
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0
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0
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Article
Electric Field Measurements Reveal the Pivotal Role of Cofactor-Substrate Interaction in Dihydrofolate Reductase Catalysis
Adesina, Aduragbemi S.; Swiderek, Katarzyna; Luk, Louis Y. P.; Moliner, Vicent; Allemann, Rudolf K.
ACS CATALYSIS
2155-5435 (2020)
DOI /
10.1021/acscatal.0c01856
Green accepted, Hybrid, Green published
Mentions
9
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0
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0
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Article
Combined Theoretical and Experimental Study to Unravel the Differences in Promiscuous Amidase Activity of Two Nonhomologous Enzymes
Galmes, Miquel A.; Nodling, Alexander R.; Luk, Louis; Swiderek, Katarzyna; Moliner, Vicent
ACS CATALYSIS
2155-5435 (2021)
DOI /
10.1021/acscatal.1c02150
Mentions
9
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0
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0
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The role of streptavidin and its variants in catalysis by biotinylated secondary amines
Nodling, Alexander R.; Santi, Nicolo; Castillo, Raquel; Lipka-Lloyd, Magdalena; Jin, YI; Morrill, Louis C.; Swiderek, Katarzyna; Moliner, Vicent; Luk, Louis Y. P.
ORGANIC & BIOMOLECULAR CHEMISTRY
1477-0520 (2021)
DOI /
10.1039/d1ob01947c
Hybrid
Mentions
10
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0
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0
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Article
Experimental and Computational Studies Delineate the Role of Asparagine 177 in Hydride Transfer for E. coli Thymidylate Synthase
Gurevic, Ilya; Islam, Zahidul; Swiderek, Katarzyna; Trepka, Kai; Ghosh, Ananda K.; Moliner, Vicent; Kohen, Amnon
ACS CATALYSIS
2155-5435 (2018)
DOI /
10.1021/acscatal.8b02554
Green accepted
Mentions
13
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0
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0
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Article
Molecular Insights into the Substrate-Assisted Mechanism of Viral DNA 3 '-End Processing in Intasome of Prototype Foamy Virus Integrase from Molecular Dynamic and QM/MM Studies
Krzeminska, Agnieszka; Swiderek, Katarzyna
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2019)
DOI /
10.1021/acs.jcim.9b00276
Mentions
8
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0
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0
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Enzymatic Delta(1)-Dehydrogenation of 3-Ketosteroids-Reconciliation of Kinetic Isotope Effects with the Reaction Mechanism
Glanowski, Michal; Wojcik, Patrycja; Procner, Magdalena; Borowski, Tomasz; Lupa, Dawid; Mielczarek, Przemyslaw; Oszajca, Maria; Swiderek, Katarzyna; Moliner, Vicent; Bojarski, Andrzej J.; Szaleniec, Maciej
ACS CATALYSIS
2155-5435 (2021)
DOI /
10.1021/acscatal.1c01479
Hybrid
Mentions
11
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0
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0
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Article
Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4 '-O-Nucleatidyltransferase
Marti, Sergio; Bastida, Agatha; Swiderek, Katarzyna
FRONTIERS IN CHEMISTRY
2296-2646 (2019)
DOI /
10.3389/fchem.2018.00660
Gold, Green published
Mentions
7
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0
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0
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0
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Article
Computational Study of the Michaelis Complex Formation and the Effect on the Reaction Mechanism of Cruzain Cysteine Protease
Arafet, Kemel; Swiderek, Katarzyna; Moliner, Vicent
ACS OMEGA
2470-1343 (2018)
DOI /
10.1021/acsomega.8b03010
Green published, Gold
Mentions
4
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0
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0
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Article
Examination of the performance of semiempirical methods in QM/MM studies of the S(N)2-like reaction of an adenylyl group transfer catalysed by ANT4 '
Marti, Sergio; Moliner, Vicent; Swiderek, Katarzyna
THEORETICAL CHEMISTRY ACCOUNTS
1432-881X (2019)
DOI /
10.1007/s00214-019-2507-1
Mentions
2
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0
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0
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0
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Article
Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism
Serrano-Aparicio, Natalia; Swiderek, Katarzyna; Tunon, Inaki; Moliner, Vicent; Bertran, Joan
TOPICS IN CATALYSIS
1022-5528 (2021)
DOI /
10.1007/s11244-021-01494-1
Green published, Hybrid
Mentions
4
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0
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0
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Article
Revealing the Origin of the Efficiency of the De Novo Designed Kemp Eliminase HG-3.17 by Comparison with the Former Developed HG-3
Swiderek, Katarzyna; Tunon, Inaki; Moliner, Vicent; Bertran, Joan
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2017)
DOI /
10.1002/chem.201700807
Green published
Mentions
3
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0
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0
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Molecular mechanism of the site-specific self-cleavage of the RNA phosphodiester backbone by a twister ribozyme
Swiderek, Katarzyna; Marti, Sergio; Tunon, Inaki; Moliner, Vicent; Bertran, Juan
THEORETICAL CHEMISTRY ACCOUNTS
1432-881X (2017)
DOI /
10.1007/s00214-017-2060-8
Hybrid, Green published
Mentions
1
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0
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0
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Article
Influence of Dielectric Environment upon Isotope Effects on Glycoside Heterolysis: Computational Evaluation and Atomic Hessian Analysis
Swiderek, Katarzyna; Porter, Alexander J.; Upfold, Catherine M.; Williams, Ian H.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
0002-7863 (2020)
DOI /
10.1021/jacs.9b11988
Gold other, Green published
Mentions
2
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0
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0
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Article
Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer
Swiderek, Katarzyna; Arafet, Kemel; Kohen, Amnon; Moliner, Vicent
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2017)
DOI /
10.1021/acs.jctc.6b01032
Green accepted
Mentions
2
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0
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0
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Article
Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent Effects
Swiderek, Katarzyna; Nodling, Alexander R.; Tsai, Yu-Hsuan; Luk, Louis Y. P.; Moliner, Vicent
JOURNAL OF PHYSICAL CHEMISTRY A
1089-5639 (2018)
DOI /
10.1021/acs.jpca.7b11803
Green published, Green accepted, Hybrid
