Origin of the Rate Acceleration in the C−C Reductive Elimination from Pt(IV)‐complex in a [Ga(4)L(6)](12−) Supramolecular Metallocage

por Norjmaa, Gantulga, Maréchal, Jean‐Didier, Ujaque, Gregori
Publicado 2021

Computational assessment of the impact of Cu(II) and Al(III) on β-amyloid(42) fibrils: Binding sites, structural stability, and possible physiological implications

por Roldán-Martín, Lorena, Sodupe, Mariona, Maréchal, Jean-Didier
Publicado 2023

TALAIA: a 3D visual dictionary for protein structures

por Alemany-Chavarria, Mercè, Rodríguez-Guerra, Jaime, Maréchal, Jean-Didier
Publicado 2023

Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M(4)L(6)](12–) Supramolecular Organometallic Cage

por Norjmaa, Gantulga, Vidossich, Pietro, Maréchal, Jean-Didier, Ujaque, Gregori
Publicado 2021

Catalysis by [Ga(4)L(6)](12−) Metallocage on the Nazarov Cyclization: The Basicity of Complexed Alcohol is Key

por Norjmaa, Gantulga, Himo, Fahmi, Maréchal, Jean‐Didier, Ujaque, Gregori
Publicado 2022

Simple Coordination Geometry Descriptors Allow to Accurately Predict Metal-Binding Sites in Proteins

por Sciortino, Giuseppe, Garribba, Eugenio, Rodríguez-Guerra Pedregal, Jaime, Maréchal, Jean-Didier
Publicado 2019

In Silico Analysis of the Apolipoprotein E and the Amyloid β Peptide Interaction: Misfolding Induced by Frustration of the Salt Bridge Network

por Luo, Jinghui, Maréchal, Jean-Didier, Wärmländer, Sebastian, Gräslund, Astrid, Perálvarez-Marín, Alex
Publicado 2010

The Effect of Cofactor Binding on the Conformational Plasticity of the Biological Receptors in Artificial Metalloenzymes: The Case Study of LmrR

por Alonso-Cotchico, Lur, Rodríguez-Guerra Pedregal, Jaime, Lledós, Agustí, Maréchal, Jean-Didier
Publicado 2019

Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes

por Krzemińska, Agnieszka, Sánchez-Aparicio, José-Emilio, Maréchal, Jean-Didier, Paneth, Agata, Paneth, Piotr
Publicado 2022

Design of an enantioselective artificial metallo-hydratase enzyme containing an unnatural metal-binding amino acid

por Drienovská, Ivana, Alonso-Cotchico, Lur, Vidossich, Pietro, Lledós, Agustí, Maréchal, Jean-Didier, Roelfes, Gerard
Publicado 2017

Biospeciation of Potential Vanadium Drugs of Acetylacetonate in the Presence of Proteins

por Sciortino, Giuseppe, Ugone, Valeria, Sanna, Daniele, Lubinu, Giuseppe, Ruggiu, Simone, Maréchal, Jean-Didier, Garribba, Eugenio
Publicado 2020

Getting Deeper into the Molecular Events of Heme Binding Mechanisms: A Comparative Multi-level Computational Study of HasAsm and HasAyp Hemophores

por Tiessler-Sala, Laura, Sciortino, Giuseppe, Alonso-Cotchico, Lur, Masgrau, Laura, Lledós, Agustí, Maréchal, Jean-Didier
Publicado 2022

Crystal Structure of Two Anti-Porphyrin Antibodies with Peroxidase Activity

por Muñoz Robles, Victor, Maréchal, Jean-Didier, Bahloul, Amel, Sari, Marie-Agnès, Mahy, Jean-Pierre, Golinelli-Pimpaneau, Béatrice
Publicado 2012

Directed Self-Assembly of Trimeric DNA-Bindingchiral Miniprotein Helicates

por Gómez-González, Jacobo, Peña, Diego G., Barka, Ghofrane, Sciortino, Giuseppe, Maréchal, Jean-Didier, Vázquez López, Miguel, Vázquez, M. Eugenio
Publicado 2018

GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm

por Sánchez-Aparicio, José-Emilio, Sciortino, Giuseppe, Herrmannsdoerfer, Daniel Viladrich, Chueca, Pablo Orenes, Pedregal, Jaime Rodríguez-Guerra, Maréchal, Jean-Didier
Publicado 2019

Elucidating the 3D structures of Al(iii)–Aβ complexes: a template free strategy based on the pre-organization hypothesis

por Mujika, Jon I., Rodríguez-Guerra Pedregal, Jaime, Lopez, Xabier, Ugalde, Jesus M., Rodríguez-Santiago, Luis, Sodupe, Mariona, Maréchal, Jean-Didier
Publicado 2017

Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat's Claw) against the Main Protease 3CL(pro) of SARS-CoV-2 by Molecular Modeling

por Yepes-Pérez, Andres F., Herrera-Calderon, Oscar, Sánchez-Aparicio, José-Emilio, Tiessler-Sala, Laura, Maréchal, Jean-Didier, Cardona-G, Wilson
Publicado 2020

Stereoselective Self-Assembly of DNA Binding Helicates Directed by the Viral β-Annulus Trimeric Peptide Motif

por Gómez-González, Jacobo, Bouzada, David, Pérez-Márquez, Lidia A., Sciortino, Giuseppe, Maréchal, Jean-Didier, Vázquez López, Miguel, Vázquez, M. Eugenio
Publicado 2021

Cofactor Binding Dynamics Influence the Catalytic Activity and Selectivity of an Artificial Metalloenzyme

por Villarino, Lara, Chordia, Shreyans, Alonso-Cotchico, Lur, Reddem, Eswar, Zhou, Zhi, Thunnissen, Andy Mark W. H., Maréchal, Jean-Didier, Roelfes, Gerard
Publicado 2020

Photocatalytic Hydrogen Production and Carbon Dioxide Reduction Catalyzed by an Artificial Cobalt Hemoprotein

por Udry, Guillermo A. Oliveira, Tiessler-Sala, Laura, Pugliese, Eva, Urvoas, Agathe, Halime, Zakaria, Maréchal, Jean-Didier, Mahy, Jean-Pierre, Ricoux, Rémy
Publicado 2022