Elisabeth Ortega-Carrasco, PhD
Elisabeth Ortega-Carrasco, PhD
Lead Molecular Design, S.L.
Dirección de correo verificada de moldiscovery.com
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Toward the computational design of artificial metalloenzymes: From protein–ligand docking to multiscale approaches
V Munoz Robles, E Ortega-Carrasco, L Alonso-Cotchico, ...
ACS Catalysis 5 (4), 2469-2480, 2015
322015
What can molecular modelling bring to the design of artificial inorganic cofactors?
VM Robles, E Ortega-Carrasco, EG Fuentes, A Lledós, JD Maréchal
Faraday discussions 148, 137-159, 2011
272011
Assessing protein–ligand docking for the binding of organometallic compounds to proteins
E Ortega‐Carrasco, A Lledós, JD Maréchal
Journal of computational chemistry 35 (3), 192-198, 2014
152014
Unravelling novel synergies between organometallic and biological partners: a quantum mechanics/molecular mechanics study of an artificial metalloenzyme
E Ortega-Carrasco, A Lledos, JD Maréchal
Journal of The Royal Society Interface 11 (96), 20140090, 2014
112014
Programmed stereoselective assembly of DNA-binding helical metallopeptides
I Gamba, G Rama, E Ortega-Carrasco, JD Maréchal, J Martínez-Costas, ...
Chemical Communications 50 (76), 11097-11100, 2014
72014
Understanding the interaction of an antitumoral platinum (II) 7-azaindolate complex with proteins and DNA
KG Samper, V Rodríguez, E Ortega-Carrasco, S Atrian, JD Maréchal, ...
Biometals 27 (6), 1159-1177, 2014
62014
Computational insights on the possibility of tri-coordinated cisplatinated adducts with protein models
E Ortega-Carrasco, FP Cossío, A Lledós, JD Maréchal
Journal of inorganic biochemistry 117, 230-236, 2012
62012
The folding of a metallopeptide
I Gamba, G Rama, E Ortega-Carrasco, R Berardozzi, ...
Dalton Transactions 45 (3), 881-885, 2016
42016
Dissipation studies of famoxadone in vegetables under greenhouse conditions using liquid chromatography coupled to high‐resolution mass spectrometry: putative elucidation of a …
R López‐Ruiz, R Romero‐González, E Ortega‐Carrasco, ...
Journal of the Science of Food and Agriculture 99 (12), 5368-5376, 2019
32019
New insights into the reactivity of cisplatin with free and restrained nucleophiles: microsolvation effects and base selectivity in cisplatin–DNA interactions
A de Cózar, O Larrañaga, FM Bickelhaupt, E San Sebastián, ...
ChemPhysChem 17 (23), 3932-3947, 2016
22016
Degradation studies of dimethachlor in soils and water by UHPLC‐HRMS: putative elucidation of unknown metabolites
R López‐Ruiz, R Romero‐González, E Ortega‐Carrasco, ...
Pest management science, 2019
12019
Automatic MS data analysis to reveal the metabolic pathway of flonicamid in oranges
I Zamora, B Serra, E Ortega-Carrasco, R Romero Gonzalez, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018
2018
Prediction of biometallic interactions: challenges and applications
E Ortega Carrasco
Universitat Autònoma de Barcelona,, 2015
2015
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