Timeline

Arnaud Blondel

Group Leader

05 Apr 2024

publication

Insights from structure-activity relationships and the binding mode of peptidic α-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1.

01 May 2022

publication

A highly sensitive cell-based luciferase assay for high-throughput automated screening of SARS-CoV-2 nsp5/3CLpro inhibitors.

09 Mar 2020

event

Cancelled – Séminaire: Bridging chemistry and biology in drug discovery: Filling the gap with artificial intelligence.

27 Feb 2018

project

Discovery of allosteric modulators specifically targeting α5-containing nAChRs. (ANR-Nicofive)

16 Oct 2015

project

AEGIS (Accelerated Early staGe drug dIScovery)

16 Jul 2015

team

Group: Dynamics & Drug Design

07 Jul 2015

project

Bip:Bip

02 Jul 2015

project

Chagas

13 May 2015

publication

The catalytic domains of Clostridium sordellii lethal toxin and related large clostridial glucosylating toxins specifically recognize the negatively charged phospholipids phosphatidylserine and phosphatidic acid

11 May 2015

team

Structural Bioinformatics

21 Mar 2015

publication

Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis

26 Dec 2014

publication

An automatic tool to analyze and cluster macromolecular conformations based on self-organizing maps

25 Oct 2014

publication

Principal Component Analysis reveals correlation of cavities evolution and functional motions in proteins

15 Jan 2014

publication

Functional motions modulating VanA ligand binding unraveled by self-organizing maps

04 Jun 2013

publication

Identification of cinnamic acid derivatives as novel antagonists of the prokaryotic proton-gated ion channel GLIC

16 Apr 2013

publication

Combined approaches for drug design points the way to novel proline racemase inhibitor candidates to fight Chagas’ disease

21 Mar 2011

publication

Mechanism of reactant and product dissociation from the anthrax edema factor: a locally enhanced sampling and steered molecular dynamics study

01 Oct 2010

publication

Activation of the edema factor of Bacillus anthracis by calmodulin: evidence of an interplay between the EF-calmodulin interaction and calcium binding

07 Jun 2010

publication

Use of allostery to identify inhibitors of calmodulin-induced activation of Bacillus anthracis edema factor

01 Dec 2009

publication

ATP conformations and ion binding modes in the active site of anthrax edema factor: a computational analysis

18 Feb 2009

publication

Dynamics and energetics: a consensus analysis of the impact of calcium on EF-CaM protein complex

01 Jun 2008

publication

The conformational plasticity of calmodulin upon calcium complexation gives a model of its interaction with the oedema factor of Bacillus anthracis

01 May 2004

publication

Ensemble variance in free energy calculations by thermodynamic integration: theory, optimal “Alchemical” path, and practical solutions

01 Jan 2004

publication

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Timeline

Insights from structure-activity relationships and the binding mode of peptidic α-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1.

A highly sensitive cell-based luciferase assay for high-throughput automated screening of SARS-CoV-2 nsp5/3CLpro inhibitors.

Cancelled – Séminaire: Bridging chemistry and biology in drug discovery: Filling the gap with artificial intelligence.

Discovery of allosteric modulators specifically targeting α5-containing nAChRs. (ANR-Nicofive)

AEGIS (Accelerated Early staGe drug dIScovery)

Group: Dynamics & Drug Design

Bip:Bip

Chagas

The catalytic domains of Clostridium sordellii lethal toxin and related large clostridial glucosylating toxins specifically recognize the negatively charged phospholipids phosphatidylserine and phosphatidic acid

Structural Bioinformatics

Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis

An automatic tool to analyze and cluster macromolecular conformations based on self-organizing maps

Principal Component Analysis reveals correlation of cavities evolution and functional motions in proteins

Functional motions modulating VanA ligand binding unraveled by self-organizing maps

Identification of cinnamic acid derivatives as novel antagonists of the prokaryotic proton-gated ion channel GLIC

Combined approaches for drug design points the way to novel proline racemase inhibitor candidates to fight Chagas’ disease

Mechanism of reactant and product dissociation from the anthrax edema factor: a locally enhanced sampling and steered molecular dynamics study

Activation of the edema factor of Bacillus anthracis by calmodulin: evidence of an interplay between the EF-calmodulin interaction and calcium binding

Use of allostery to identify inhibitors of calmodulin-induced activation of Bacillus anthracis edema factor

ATP conformations and ion binding modes in the active site of anthrax edema factor: a computational analysis

Dynamics and energetics: a consensus analysis of the impact of calcium on EF-CaM protein complex

The conformational plasticity of calmodulin upon calcium complexation gives a model of its interaction with the oedema factor of Bacillus anthracis

Ensemble variance in free energy calculations by thermodynamic integration: theory, optimal “Alchemical” path, and practical solutions

Effect of multiple symmetries on the association of R67 DHFR subunits bearing interfacial complementing mutations