Search Results - "Didier Jean"

Validation and Applications of Protein–Ligand Docking Approaches Improved for Metalloligands with Multiple Vacant Sites by Sciortino, Giuseppe, Garribba, Eugenio, Maréchal, Jean-Didier

“…Decoding the interaction between coordination compounds and proteins is of fundamental importance in biology, pharmacy, and medicine. In this context,…”
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Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C–C Reductive Elimination inside [Ga4L6]12– Metallocage by Norjmaa, Gantulga, Maréchal, Jean-Didier, Ujaque, Gregori

“…The host effect of the supramolecular [Ga4L6]12– tetrahedral metallocage on reductive elimination of substrate by encapsulated Au­(III) complexes is…”
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MorphIC: A 65-nm 738k-Synapse/mm[Formula Omitted] Quad-Core Binary-Weight Digital Neuromorphic Processor With Stochastic Spike-Driven Online Learning by Frenkel, Charlotte, Jean-Didier Legat, Bol, David

“…Recent trends in the field of neural network accelerators investigate weight quantization as a means to increase the resource- and power-efficiency of hardware…”
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Interaction of Vanadium(IV) Species with Ubiquitin: A Combined Instrumental and Computational Approach by Ugone, Valeria, Sanna, Daniele, Sciortino, Giuseppe, Maréchal, Jean-Didier, Garribba, Eugenio

“…The interaction of VIVO2+ ion and five VIVOL2 compounds with potential pharmacological application, where L indicates maltolate (ma), kojate (koj),…”
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An Artificial Heme Enzyme for Cyclopropanation Reactions by Villarino, Lara, Splan, Kathryn E., Reddem, Eswar, Alonso‐Cotchico, Lur, Gutiérrez de Souza, Cora, Lledós, Agustí, Maréchal, Jean‐Didier, Thunnissen, Andy‐Mark W. H., Roelfes, Gerard

“…An artificial heme enzyme was created through self‐assembly from hemin and the lactococcal multidrug resistance regulator (LmrR). The crystal structure shows…”
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Stepwise Oxidations in a Cofacial Copper(II) Porphyrin Dimer: Through‐Space Spin‐Coupling and Interplay between Metal and Radical Spins by Kumar, Amit, Sanfui, Sarnali, Sciortino, Giuseppe, Maréchal, Jean‐Didier, Garribba, Eugenio, Rath, Sankar Prasad

“…cis and trans‐copper(II) porphyrin dimers have been synthesized, in which two CuII porphyrin macrocycles are bridged through a rigid ethene linker for possible…”
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Rationalization of a Streptavidin Based Enantioselective Artificial Suzukiase: An Integrative Computational Approach by Tiessler‐Sala, Laura, Maréchal, Jean‐Didier, Lledós, Agustí

“…An Artificial Metalloenzyme (ArM) built employing the streptavidin‐biotin technology has been used for the enantioselective synthesis of binaphthyls by means…”
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Computational Study of Amyloidβ42 Familial Mutations and Metal Interaction: Impact on Monomers and Aggregates Dynamical Behaviors by Roldán-Martín, Lorena, Sodupe, Mariona, Maréchal, Jean-Didier

“…One of the main hallmarks of Alzheimer’s Disease is the formation of β-amyloid plaques, whose formation may be enhanced by metal binding or the appearance of…”
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Dynamic Stereoselection of Peptide Helicates and Their Selective Labeling of DNA Replication Foci in Cells by Gómez‐González, Jacobo, Pérez, Yolanda, Sciortino, Giuseppe, Roldan‐Martín, Lorena, Martínez‐Costas, José, Maréchal, Jean‐Didier, Alfonso, Ignacio, Vázquez López, Miguel, Vázquez, M. Eugenio

“…Although largely overlooked in peptide engineering, coordination chemistry offers a new set of interactions that opens unexplored design opportunities for…”
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Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M4L6]12– Supramolecular Organometallic Cage by Norjmaa, Gantulga, Vidossich, Pietro, Maréchal, Jean-Didier, Ujaque, Gregori

“…The encapsulation of molecular guests into supramolecular hosts is a complex molecular recognition process in which the guest displaces the solvent from the…”
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Directed Evolution of an Artificial Imine Reductase by Hestericová, Martina, Heinisch, Tillman, Alonso‐Cotchico, Lur, Maréchal, Jean‐Didier, Vidossich, Pietro, Ward, Thomas R.

“…Artificial metalloenzymes, resulting from incorporation of a metal cofactor within a host protein, have received increasing attention in the last decade. The…”
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Elucidation of Binding Site and Chiral Specificity of Oxidovanadium Drugs with Lysozyme through Theoretical Calculations by Sciortino, Giuseppe, Sanna, Daniele, Ugone, Valeria, Micera, Giovanni, Lledós, Agustí, Maréchal, Jean-Didier, Garribba, Eugenio

“…This study presents an implementation of the protein–ligand docking program GOLD and a generalizable method to predict the binding site and orientation of…”
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Molecular Modeling for Artificial Metalloenzyme Design and Optimization by Alonso-Cotchico, Lur, Rodrı́guez-Guerra, Jaime, Lledós, Agustí, Maréchal, Jean-Didier

“…Conspectus Artificial metalloenzymes (ArMs) are obtained by inserting homogeneous catalysts into biological scaffolds and are among the most promising…”
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Origin of the Rate Acceleration in the C−C Reductive Elimination from Pt(IV)‐complex in a [Ga4L6]12− Supramolecular Metallocage by Norjmaa, Gantulga, Maréchal, Jean‐Didier, Ujaque, Gregori

“…The reductive elimination on [(Me3P)2Pt(MeOH)(CH3)3]+, 2P, complex performed in MeOH solution and inside a [Ga4L6]12− metallocage are computationally analysed…”
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Prediction of the interaction of metallic moieties with proteins: An update for protein‐ligand docking techniques by Sciortino, Giuseppe, Rodríguez‐Guerra Pedregal, Jaime, Lledós, Agustí, Garribba, Eugenio, Maréchal, Jean‐Didier

“…In this article, we present a new approach to expand the range of application of protein‐ligand docking methods in the prediction of the interaction of…”
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Design of an enantioselective artificial metallo-hydratase enzyme containing an unnatural metal-binding amino acid by Drienovská, Ivana, Alonso-Cotchico, Lur, Vidossich, Pietro, Lledós, Agustí, Maréchal, Jean-Didier, Roelfes, Gerard

“…The design of artificial metalloenzymes is a challenging, yet ultimately highly rewarding objective because of the potential for accessing new-to-nature…”
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Copper(II) N,N,O‑Chelating Complexes as Potential Anticancer Agents by Peña, Quim, Sciortino, Giuseppe, Maréchal, Jean-Didier, Bertaina, Sylvain, Simaan, A. Jalila, Lorenzo, Julia, Capdevila, Mercè, Bayón, Pau, Iranzo, Olga, Palacios, Òscar

“…Three novel dinuclear Cu­(II) complexes based on a N,N,O-chelating salphen-like ligand scaffold and bearing varying aromatic substituents (−H, −Cl, and −Br)…”
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Getting Deeper into the Molecular Events of Heme Binding Mechanisms: A Comparative Multi-level Computational Study of HasAsm and HasAyp Hemophores by Tiessler-Sala, Laura, Sciortino, Giuseppe, Alonso-Cotchico, Lur, Masgrau, Laura, Lledós, Agustí, Maréchal, Jean-Didier

“…Many biological systems obtain their activity by the inclusion of metalloporphyrins into one or several binding pockets. However, decoding the molecular…”
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Generalized generosity: Lessons from a social and educational organization by Frémeaux, Sandrine, Moneyron, Jean‐Didier

“…While the personal and social benefits of generosity have been demonstrated in sociological studies, little is known about the levers and mechanisms of…”
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Pseudophosphorylation of single residues of the J‐domain of DNAJA2 regulates the holding/folding balance of the Hsc70 system by Velasco‐Carneros, Lorea, Bernardo‐Seisdedos, Ganeko, Maréchal, Jean‐Didier, Millet, Oscar, Moro, Fernando, Muga, Arturo

“…The Hsp70 system is essential for maintaining protein homeostasis and comprises a central Hsp70 and two accessory proteins that belong to the J‐domain protein…”
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