Trabajos de Vicent Moliner

Chemistry


  Listando 44 trabajos del autor/autora 38
Lista de trabajos en el área Chemistry
Mentions   0   Wikipedia   6   News   0   Policy
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   0   Wikipedia   2   News   0   Policy
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   1   Wikipedia   2   News   0   Policy
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   0   Wikipedia   3   News   0   Policy
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   0   Wikipedia   0   News   0   Policy
Article 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   0   Wikipedia   0   News   0   Policy
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   0   Wikipedia   1   News   0   Policy
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   0   Wikipedia   0   News   0   Policy
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   0   Wikipedia   1   News   0   Policy
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   0   Wikipedia   0   News   0   Policy
Article Why Are Some Enzymes Dimers? Flexibility and Catalysis in Thermotoga maritima Dihydrofolate Reductase Javier Ruiz-Pernia, J.; Tunon, Inaki; Moliner, Vicent; Allemann, Rudolf K. ACS CATALYSIS 2155-5435 (2019) DOI / 10.1021/acscatal.9b01250 Green published, Green accepted, Hybrid
Mentions   0   Wikipedia   0   News   0   Policy
Article Selective oxidation of alkyl and aryl glyceryl monoethers catalysed by an engineered and immobilised glycerol dehydrogenase Velasco-Lozano, Susana; Roca, Maite; Leal-Duaso, Alejandro; Mayoral, Jose A.; Pires, Elisabet; Moliner, Vicent; Lopez-Gallego, Fernando CHEMICAL SCIENCE 2041-6520 (2020) DOI / 10.1039/d0sc04471g Green published, Gold
Mentions   0   Wikipedia   0   News   0   Policy
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   0   Wikipedia   0   News   0   Policy
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   0   Wikipedia   0   News   0   Policy
Article 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   0   Wikipedia   0   News   0   Policy
Article 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   0   Wikipedia   0   News   0   Policy
Article 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   0   Wikipedia   0   News   0   Policy
Article Understanding the Directed Evolution of De Novo Retro-Aldolases from QM/MM Studies De Raffele, Daria; Marti, Sergio; Moliner, Vicent ACS CATALYSIS 2155-5435 (2020) DOI / 10.1021/acscatal.0c01165 Green published
Mentions   0   Wikipedia   0   News   0   Policy
Article Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations Movilla, Santiago; Marti, Sergio; Roca, Maite; Moliner, Vicent JOURNAL OF CHEMICAL INFORMATION AND MODELING 1549-9596 (2021) DOI / 10.1021/acs.jcim.1c00666
Mentions   0   Wikipedia   0   News   0   Policy
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   0   Wikipedia   0   News   0   Policy
Editorial Material Editorial: Challenges in Computational Enzymology Moliner, Vicente; Himo, Fahmi FRONTIERS IN CHEMISTRY 2296-2646 (2019) DOI / 10.3389/fchem.2019.00690 Gold DOAJ, Green published
Mentions   0   Wikipedia   0   News   0   Policy
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   0   Wikipedia   0   News   0   Policy
Article 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   0   Wikipedia   0   News   0   Policy
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   0   Wikipedia   0   News   0   Policy
Article Isotope Substitution of Promiscuous Alcohol Dehydrogenase Reveals the Origin of Substrate Preference in the Transition State Behiry, Enas M.; Javier Ruiz-Pernia, J.; Luk, Louis; Tunon, Inaki; Moliner, Vicent; Allemann, Rudolf K. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2018) DOI / 10.1002/anie.201712826 Hybrid, Green published, Green accepted
Mentions   0   Wikipedia   0   News   0   Policy
Article QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design De Raffele, Dania; Marti, Sergio; Moliner, Vicent ACS CATALYSIS 2155-5435 (2019) DOI / 10.1021/acscatal.8b04457
Mentions   0   Wikipedia   0   News   0   Policy
Article A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody De Raffele, Daria; Marti, Sergio; Moliner, Vicent CHEMICAL COMMUNICATIONS 1359-7345 (2021) DOI / 10.1039/d1cc01081f Green published
Mentions   0   Wikipedia   0   News   0   Policy
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   0   Wikipedia   0   News   0   Policy
Article QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene Terephthalate Boneta, Sergio; Arafet, Kernel; Moliner, Vicent JOURNAL OF CHEMICAL INFORMATION AND MODELING 1549-9596 (2021) DOI / 10.1021/acs.jcim.1c00394
Mentions   0   Wikipedia   0   News   0   Policy
Article 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   0   Wikipedia   0   News   0   Policy
Article Loss of Hyperconjugative Effects Drives Hydride Transfer during Dihydrofolate Reductase Catalysis Angelastro, Antonio; Javier Ruiz-Pernia, J.; Tunon, Inaki; Moliner, Vicent; Luk, Louis Y. P.; Allemann, Rudolf K. ACS CATALYSIS 2155-5435 (2019) DOI / 10.1021/acscatal.9b02839 Green published, Green accepted, Hybrid
Mentions   0   Wikipedia   0   News   0   Policy
Article Computational study of the phosphoryl donor activity of dihydroxyacetone kinase from ATP to inorganic polyphosphate Bordes, Isabel; Garcia-Junceda, Eduardo; Sanchez-Moreno, Israel; Castillo, Raquel; Moliner, Vicent INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 0020-7608 (2018) DOI / 10.1002/qua.25520 Green published
Mentions   0   Wikipedia   0   News   0   Policy
Article Elucidating the Dual Mode of Action of Dipeptidyl Enoates in the Inhibition of Rhodesain Cysteine Proteases Arafet, Kemel; Gonzalez, Florenci, V; Moliner, Vicent CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2021) DOI / 10.1002/chem.202100892 Green published, Hybrid
Mentions   0   Wikipedia   0   News   0   Policy
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   0   Wikipedia   0   News   0   Policy
Article Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Cysteine Proteases Inhibition by Dipeptidyl Nitroalkenes Arafet, Kemel; Gonzalez, Florenci V.; Moliner, Vicent CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2020) DOI / 10.1002/chem.201904513
Mentions   0   Wikipedia   0   News   0   Policy
Article Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase Roca, Maite; Javier Ruiz-Pernia, J.; Castillo, Raquel; Oliva, Monica; Moliner, Vicent PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2018) DOI / 10.1039/c8cp04244f Green published, Hybrid
Mentions   0   Wikipedia   0   News   0   Policy
Article Origin of Enzymatic Kinetic Isotope Effects in Human Purine Nucleoside Phosphorylase Roca, M.; Moliner, V.; Tunon, I. ACS CATALYSIS 2155-5435 (2018) DOI / 10.1021/acscatal.7b04199
Mentions   0   Wikipedia   0   News   0   Policy
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   0   Wikipedia   0   News   0   Policy
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   0   Wikipedia   0   News   0   Policy
Article Convergence of Theory and Experiment on the Role of Preorganization, Quantum Tunneling, and Enzyme Motions into Flavoenzyme-Catalyzed Hydride Transfer Delgado, Manuel; Gorlich, Stefan; Longbotham, James E.; Scrutton, Nigel S.; Hay, Sam; Moliner, Vicent; Tunon, Inaki ACS CATALYSIS 2155-5435 (2017) DOI / 10.1021/acscatal.7b00201 Green accepted, Green submitted
Mentions   0   Wikipedia   0   News   0   Policy
Article 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   0   Wikipedia   0   News   0   Policy
Article Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2,3-epoxyketones Arafet, Kemel; Ferrer, Silvia; Gonzalez, Florenci V.; Moliner, Vicent PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2017) DOI / 10.1039/c7cp01726j
Mentions   0   Wikipedia   0   News   0   Policy
Article Theoretical Study of the Phosphoryl Transfer Reaction from ATP to Dha Catalyzed by DhaK from Escherichia coil Bordes, I.; Castillo, R.; Moliner, V. JOURNAL OF PHYSICAL CHEMISTRY B 1520-6106 (2017) DOI / 10.1021/acs.jpcb.7b04862 Green published
Mentions   0   Wikipedia   0   News   0   Policy
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   0   Wikipedia   0   News   0   Policy
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

Más rankings

InfluScience

Contacto
Cerrar