Chemistry
Listando 24 trabajos del autor/autora 38
Lista de trabajos en el área Chemistry
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Article
Genetically engineered proteins with two active sites for enhanced biocatalysis and synergistic chemo- and biocatalysis
Alonso, Sandra; Santiago, Gerard; Cea-Rama, Isabel; Fernandez-Lopez, Laura; Coscolin, Cristina; Modregger, Jan; Ressmann, Anna K.; Martinez-Martinez, Monica; Marrero, Helena; Bargiela, Rafael; Pita, Marcos; Gonzalez-Alfonso, Jose L.; Briand, Manon L.; Rojo
NATURE CATALYSIS
2520-1158 (2020)
DOI /
10.1038/s41929-019-0394-4
Mentions
11
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0
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0
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Article
aquaPELE: A Monte Carlo-Based Algorithm to Sample the Effects of Buried Water Molecules in Proteins
Municoy, Marti; Roda, Sergi; Soler, Daniel; Soutullo, Alberto; Guallar, Victor
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2020)
DOI /
10.1021/acs.jctc.0c00925
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15
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Comprehensive Insights into the Production of Long Chain Aliphatic Aldehydes Using a Copper-Radical Alcohol Oxidase as Biocatalyst
Ribeaucourt, David; Bissaro, Bastien; Guallar, Victor; Yemloul, Mehdi; Haon, Mireille; Grisel, Sacha; Alphand, Veronique; Brumer, Harry; Lambert, Fanny; Berrin, Jean-Guy; Lafond, Mickael
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
2168-0485 (2021)
DOI /
10.1021/acssuschemeng.0c07406
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5
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Article
Increasing Redox Potential, Redox Mediator Activity, and Stability in a Fungal Laccase by Computer-Guided Mutagenesis and Directed Evolution
Mateljak, Ivan; Monza, Emanuele; Fatima Lucas, Maria; Guallar, Victor; Aleksejeva, Olga; Ludwig, Roland; Leech, Donal; Shleev, Sergey; Alcalde, Miguel
ACS CATALYSIS
2155-5435 (2019)
DOI /
10.1021/acscatal.9b00531
Green published, Hybrid
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1
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Simulating Substrate Recognition and Oxidation in Laccases: From Description to Designa
Fatima Lucas, Maria; Monza, Emanuele; Jorgensen, Lise J.; Ernst, Heidi K.; Piontek, Klaus; Bjerrum, Morten J.; Martinez, Angel T.; Camarero, Susana; Guallar, Victor
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2017)
DOI /
10.1021/acs.jctc.6b01158
Green submitted
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1
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Probing the Surface of a Laccase for Clues towards the Design of Chemo-Enzymatic Catalysts
Robert, Viviane; Monza, Emanuele; Tarrago, Lionel; Sancho, Ferran; De Falco, Anna; Schneider, Ludovic; Ngoutane, Eloine Npetgat; Mekmouche, Yasmina; Pailley, Pierre Rousselot; Simaan, A. Jalila; Guallar, Victor; Tron, Thierry
CHEMPLUSCHEM
2192-6506 (2017)
DOI /
10.1002/cplu.201700030
Green published
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12
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Computationally Driven Rational Design of Substrate Promiscuity on Serine Ester Hydrolases
Roda, Sergi; Fernandez-Lopez, Laura; Canadas, Ruben; Santiago, Gerard; Ferrer, Manuel; Guallar, Victor
ACS CATALYSIS
2155-5435 (2021)
DOI /
10.1021/acscatal.0c05015
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14
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FragPELE: Dynamic Ligand Growing within a Binding Site. A Novel Tool for Hit-To-Lead Drug Design
Perez, Carles; Soler, Daniel; Soliva, Robert; Guallar, Victor
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2020)
DOI /
10.1021/acs.jcim.9b00938
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0
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Repurposing designed mutants: a valuable strategy for computer-aided laccase engineering the case of POXA1b
Giacobelli, Valerio Guido; Monza, Emanuele; Lucas, M. Fatima; Pezzella, Cinzia; Piscitelli, Alessandra; Guallar, Victor; Sannia, Giovanni
CATALYSIS SCIENCE & TECHNOLOGY
2044-4753 (2017)
DOI /
10.1039/c6cy02410f
Green submitted
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10
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Combining Monte Carlo and Molecular Dynamics Simulations for Enhanced Binding Free Energy Estimation through Markov State Models
Gilabert, Joan F.; Carmona, Oriol Gracia; Hogner, Anders; Guallar, Victor
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2020)
DOI /
10.1021/acs.jcim.0c00406
Green accepted
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9
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0
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PELE-MSM: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies
Gilabert, Joan F.; Grebner, Christoph; Soler, Daniel; Lecina, Daniel; Municoy, Marti; Gracia Carmona, Oriol; Soliva, Robert; Packer, Martin J.; Hughes, Samantha J.; Tyrchan, Christian; Hogner, Anders; Guallar, Victor
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2019)
DOI /
10.1021/acs.jctc.9b00753
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0
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Mapping the Long-Range Electron Transfer Route in Ligninolytic Peroxidases
Acebes, Sandra; Ruiz-Duenas, Francisco J.; Toubes, Mario; Saez-Jimenez, Veronica; Perez-Boada, Marta; Fatima Lucas, M.; Martinez, Angel T.; Guallar, Victor
JOURNAL OF PHYSICAL CHEMISTRY B
1520-6106 (2017)
DOI /
10.1021/acs.jpcb.7b00835
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0
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Review
Computational structure-based drug design: Predicting target flexibility
Iglesias, Jelisa; Saen-oon, Suwipa; Soliva, Robert; Guallar, Victor
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
1759-0876 (2018)
DOI /
10.1002/wcms.1367
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7
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Fatty-Acid Oxygenation by Fungal Peroxygenases: From Computational Simulations to Preparative Regio- and Stereoselective Epoxidation
Municoy, Marti; Gonzalez-Benjumea, Alejandro; Carro, Juan; Aranda, Carmen; Linde, Dolores; Renau-Minguez, Chantal; Ullrich, Rene; Hofrichter, Martin; Guallar, Victor; Gutierrez, Ana; Martinez, Angel T.
ACS CATALYSIS
2155-5435 (2020)
DOI /
10.1021/acscatal.0c03165
Hybrid, Green published
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4
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Modulating Fatty Acid Epoxidation vs Hydroxylation in a Fungal Peroxygenase
Carro, Juan; Gonzalez-Benjumea, Alejandro; Fernandez-Fueyo, Elena; Aranda, Carmen; Guallar, Victor; Gutierrez, Ana; Martinez, Angel T.
ACS CATALYSIS
2155-5435 (2019)
DOI /
10.1021/acscatal.9b01454
Green published, Hybrid
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6
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0
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Structural and biochemical insights into an engineered high-redox potential laccase overproduced in Aspergillus
de Salas, Felipe; Canadas, Ruben; Santiago, Gerard; Virseda-Jerez, Alicia; Vind, Jesper; Gentili, Patrizia; Martinez, Angel T.; Guallar, Victor; Munoz, Ines G.; Camarero, Susana
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
0141-8130 (2019)
DOI /
10.1016/j.ijbiomac.2019.09.052
Green published, Gold other
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2
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Selective synthesis of 4-hydroxyisophorone and 4-ketoisophorone by fungal peroxygenases
Aranda, Carmen; Municoy, Marti; Guallar, Victor; Kiebist, Jan; Schetbner, Katrin; Ullrich, Rene; del Rio, Jose C.; Hofrichter, Martin; Martinez, Angel T.; Gutierrez, Ana
CATALYSIS SCIENCE & TECHNOLOGY
2044-4753 (2019)
DOI /
10.1039/c8cy02114g
Green published, Hybrid
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6
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Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel alpha 2 delta-1 Subunit as a Test Case
Kotev, Martin; Pascual, Rosalia; Almansa, Carmen; Guallar, Victor; Soliva, Robert
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2018)
DOI /
10.1021/acs.jcim.8b00347
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0
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Selective Synthesis of the Human Drug Metabolite 5 '-Hydroxypropranolol by an Evolved Self-Sufficient Peroxygenase
Gomez de Santos, Patricia; Canellas, Marina; Tieves, Florian; Younes, Sabry H. H.; Molina-Espeja, Patricia; Hofrichter, Martin; Hollmann, Frank; Guallar, Victor; Alcalde, Miguel
ACS CATALYSIS
2155-5435 (2018)
DOI /
10.1021/acscatal.8b01004
Green published, Hybrid
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2
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Binding of Thioflavin T and Related Probes to Polymorphic Models of Amyloid-beta Fibrils
Peccati, Francesca; Pantaleone, Stefano; Riffet, Vanessa; Solans-Monfort, Xavier; Contreras-Garcia, Julia; Guallar, Victor; Sodupe, Mariona
JOURNAL OF PHYSICAL CHEMISTRY B
1520-6106 (2017)
DOI /
10.1021/acs.jpcb.7b06675
Green submitted
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2
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Efficiency of Site-Specific Clicked Laccase-Carbon Nanotubes Biocathodes towards O-2 Reduction
Gentil, Solene; Rousselot-Pailley, Pierre; Sancho, Ferran; Robert, Viviane; Mekmouche, Yasmina; Guallar, Victor; Tron, Thierry; Le Goff, Alan
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2020)
DOI /
10.1002/chem.201905234
Green published
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1
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Inhibition of Human Enhancer of Zeste Homolog 2 with Tambjamine Analogs
Kotev, Martin; Manuel-Manresa, Pilar; Hernando, Elsa; Soto-Cerrato, Vanessa; Orozco, Modesto; Quesada, Roberto; Perez-Tomas, Ricardo; Guallar, Victor
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2017)
DOI /
10.1021/acs.jcim.7b00178
Green accepted
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2
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Structural-Based Modeling in Protein Engineering. A Must Do
Roda, Sergi; Robles-Martin, Ana; Xiang, Ruite; Kazemi, Masoud; Guallar, Victor
JOURNAL OF PHYSICAL CHEMISTRY B
1520-6106 (2021)
DOI /
10.1021/acs.jpcb.1c02545
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1
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Small molecule interactions with the SARS-CoV-2 main protease: In silico all-atom microsecond MD simulations, PELE Monte Carlo simulations, and determination of in vitro activity inhibition
Liang, Julia; Pitsillou, Eleni; Ververis, Katherine; Guallar, Victor; Hung, Andrew; Karagiannis, Tom C.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
1093-3263 (2021)
DOI /
10.1016/j.jmgm.2021.108050
Bronze, Green published
