Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning
Platero-Rochart, Daniel, Krivobokova, Tatyana, Gastegger, Michael, Reibnegger, Gilbert, Sánchez-Murcia, Pedro A.
Published in Journal of chemical information and modeling (14.08.2023)
Published in Journal of chemical information and modeling (14.08.2023)
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Journal Article
Excimer Intermediates en Route to Long-Lived Charge-Transfer States in Single-Stranded Adenine DNA as Revealed by Nonadiabatic Dynamics
Ibele, Lea M, Sánchez-Murcia, Pedro A, Mai, Sebastian, Nogueira, Juan J, González, Leticia
Published in The journal of physical chemistry letters (17.09.2020)
Published in The journal of physical chemistry letters (17.09.2020)
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Journal Article
DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics
Avagliano, Davide, Sánchez-Murcia, Pedro A, González, Leticia
Published in Physical chemistry chemical physics : PCCP (24.04.2019)
Published in Physical chemistry chemical physics : PCCP (24.04.2019)
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Journal Article
Structural rationale for the cross-resistance of tumor cells bearing the A399V variant of elongation factor eEF1A1 to the structurally unrelated didemnin B, ternatin, nannocystin A and ansatrienin B
Sánchez-Murcia, Pedro A., Cortés-Cabrera, Álvaro, Gago, Federico
Published in Journal of computer-aided molecular design (01.10.2017)
Published in Journal of computer-aided molecular design (01.10.2017)
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Journal Article
Stepwise Simulation of 3,5-Dihydro-5-methylidene‑4H-imidazol-4-one (MIO) Biogenesis in Histidine Ammonia-lyase
Sánchez-Murcia, Pedro A, Bueren-Calabuig, Juan A, Camacho-Artacho, Marta, Cortés-Cabrera, Álvaro, Gago, Federico
Published in Biochemistry (Easton) (18.10.2016)
Published in Biochemistry (Easton) (18.10.2016)
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Journal Article
Photoactivation of Channelrhodopsin
Ernst, Oliver P., Murcia, Pedro A. Sánchez, Daldrop, Peter, Tsunoda, Satoshi P., Kateriya, Suneel, Hegemann, Peter
Published in The Journal of biological chemistry (18.01.2008)
Published in The Journal of biological chemistry (18.01.2008)
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Journal Article
Identification and expression of MarCE, a marine carboxylesterase with synthetic ester‐degrading activity
Carr, Clodagh M., Göttsch, Frederike, Oliveira, Bruno Francesco Rodrigues, Murcia, Pedro A. Sánchez, Jackson, Stephen A., Wei, Ren, Clarke, David J., Bornscheuer, Uwe T., Dobson, Alan D. W.
Published in Microbial biotechnology (01.06.2024)
Published in Microbial biotechnology (01.06.2024)
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Journal Article
Reaction mechanism of nucleoside 2′-deoxyribosyltransferases: free-energy landscape supports an oxocarbenium ion as the reaction intermediate
del Arco, Jon, Perona, Almudena, González, Leticia, Fernández-Lucas, Jesús, Gago, Federico, Sánchez-Murcia, Pedro A
Published in Organic & biomolecular chemistry (28.08.2019)
Published in Organic & biomolecular chemistry (28.08.2019)
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Journal Article
Unravelling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubule
Sánchez-Murcia, Pedro A., Mills, Alberto, Cortés-Cabrera, Álvaro, Gago, Federico
Published in Journal of computer-aided molecular design (01.07.2019)
Published in Journal of computer-aided molecular design (01.07.2019)
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Journal Article
Cold-induced aldimine bond cleavage by Tris in Bacillus subtilis alanine racemase
Bernardo-García, Noelia, Sánchez-Murcia, Pedro A, Espaillat, Akbar, Martínez-Caballero, Siseth, Cava, Felipe, Hermoso, Juan A, Gago, Federico
Published in Organic & biomolecular chemistry (24.04.2019)
Published in Organic & biomolecular chemistry (24.04.2019)
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Journal Article
A Supramolecular Stabilizer of the 14‐3‐3ζ/ERα Protein‐Protein Interaction with a Synergistic Mode of Action
Gigante, Alba, Sijbesma, Eline, Sánchez‐Murcia, Pedro A., Hu, Xiaoyu, Bier, David, Bäcker, Sandra, Knauer, Shirley, Gago, Federico, Ottmann, Christian, Schmuck, Carsten
Published in Angewandte Chemie International Edition (23.03.2020)
Published in Angewandte Chemie International Edition (23.03.2020)
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Journal Article