A5114377472- Protein Structure and Dynamics
- Lipid Membrane Structure and Behavior
- Spectroscopy and Quantum Chemical Studies
- Mitochondrial Function and Pathology
- DNA and Nucleic Acid Chemistry
- Advanced Chemical Physics Studies
- Crystallography and molecular interactions
- ATP Synthase and ATPases Research
- Enzyme Structure and Function
- DNA Repair Mechanisms
- Receptor Mechanisms and Signaling
- RNA and protein synthesis mechanisms
- Photoreceptor and optogenetics research
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Molecular Sensors and Ion Detection
- HIV Research and Treatment
- Bacterial Genetics and Biotechnology
- Photochemistry and Electron Transfer Studies
- Neuroscience and Neuropharmacology Research
- Ion channel regulation and function
- Molecular Junctions and Nanostructures
- Nanopore and Nanochannel Transport Studies
- Supramolecular Chemistry and Complexes
- Monoclonal and Polyclonal Antibodies Research
University of Illinois Urbana-Champaign
2010-2024
Centre National de la Recherche Scientifique
2014-2024
Université de Lorraine
2013-2024
Délégation Centre-Est
2016-2023
Laboratoire de Chimie Théorique
2000-2022
Laboratoire de Physique et Chimie Théoriques
2018-2019
Centre de Recherche en Géographie
2018
Office National des Forêts
2018
Maison de la Simulation
2016-2017
Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes
2008-2016
The solubility of quercetin, isoquercitrin, rutin, chrysin, naringenin, and hesperetin was quantified in acetonitrile, acetone, tert-amyl alcohol. strongly affected by both the nature solvent flavonoid structure. highest obtained acetonitrile for (85 mmol·L-1) naringenin (77 acetone (80 quercetin. lowest value with rutin acetonirile (0.50 mmol·L-1). thermodynamic properties flavonoids were also measured (melting point, enthalpy fusion, solid heat capacity) predicted (liquid capacity, phase...
A tale of two stations: Molecular shuttles, in which a macrocyclic unit can move between stations over relatively large distance (1.5 nm), exhibit bistability that be induced using either light or heat as stimuli, and required variations ΔG the (see diagram). This is achieved with remarkable positional integrity, originates from self-binding non-fumaramide stations. Supporting information for this article available on WWW under http://www.wiley-vch.de/contents/jc_2002/2003/z50745_s.pdf...
As computational power inexorably continues to grow, harnessing the capabilities of novel processing units and architectures, free-energy calculations are progressively brought level routine modeling tools for exploring thermodynamic properties increasingly larger molecular assemblies. Within these premises, perturbation (FEP) arguably represents most commonly chosen approach tackling transformations a chemical nature between states. To augment accuracy, precision, and, hence, reliability...
DNA is the target of chemical compounds (drugs, pollutants, photosensitizers, etc.), which bind through non-covalent interactions. Depending on their structure and properties, binders can associate to minor or major groove double-stranded DNA. They also intercalate between two adjacent base pairs, even replace one pairs within double helix. The subsequent biological effects are strongly dependent architecture binding motif. Discriminating different patterns paramount importance predict...
The ADP/ATP carrier (AAC) is a membrane protein of paramount importance for the energy-fueling function mitochondria, transporting ADP from intermembrane space to matrix and ATP in opposite direction. On basis high-resolution, 2.2-A structure bovine carrier, total 0.53 micros classical molecular dynamics simulations were conducted realistic environment decipher early events (3-) translocation across inner mitochondria. Examination apo-AAC underscores impermeable nature impeding passive...
The extraction of membrane proteins from their native environment by detergents is central to biophysical characterization. Recent studies have emphasized that may perturb the structure locally and modify dynamics proteins. However, it remains challenging determine whether these perturbations are negligible or could be responsible for misfolded conformations, altering protein's function. In this work, we propose an original strategy combining functional molecular simulations address...
Highlights•bNAb LN01 neutralizes 92% of a 118-strain virus panel•LN01 targets the HIV-1 gp41 MPER, TM region, and lipids•LN01-complexed MPER forms continuous helix with TM•Most paratope residues interacting MPER-TM lipids are germline encodedSummaryPotent broadly neutralizing antibodies (bnAbs) hallmark protection by vaccination. The membrane-proximal external region (MPER) fusion protein is targeted most reactive antibodies. Here, we examine structural molecular mechansims neutralization...
Two's company but three's allowed! An entropy-driven tristable molecular shuttle has been developed, where shuttling between two of three stations is brought about through a photochemical isomerization, further stable co-conformation unexpectedly observed simply upon changing the temperature (the picture shows in one possible co-conformations). Supporting information for this article available on WWW under http://www.wiley-vch.de/contents/jc_2002/2003/z52176_s.pdf or from author. Please...
Coordinated conformational transitions in oligomeric enzymatic complexes modulate function response to substrates and play a crucial role enzyme inhibition activation. Caseinolytic protease (ClpP) is tetradecameric complex, which has emerged as drug target against multiple pathogenic bacteria. Activation of different ClpPs by inhibitors been independently reported from development efforts, but no rationale for inhibitor-induced activation hitherto proposed. Using an integrated approach that...
Insect GABAA receptors are critical insecticide targets, with all 21st-century commercial compounds acting through a single allosteric membrane site. Here we describe three ligand binding sites and the associated receptor conformations for honeybee RDL receptor, combining cryo-EM, electrophysiology molecular dynamics. First conservation of GABA site explains absence insect-selective orthosteric compounds. Second, classical modulation site, occupied here by abamectin, exists in closed-pore...
Late Variscan plutonic bodies are widespread in the External Crystalline Massifs of Alps (Argentera, Pelvoux, Belledonne, Grandes Rousses, Mont Blanc, Aiguilles Rouges, Aar, Gotthard). They can be classified on basis their Mg/(Fe + Mg) ratio and mafic mineral content (expressed by B = Fe Mg Ti parameter). Together with available ages emplacement, this classification highlights existence two suites, one early, Viséan (∼330–340 Ma), highly magnesian, other later, mainly Stephanian (∼295–305...
The mitochondrial ADP/ATP carrier imports ADP from the cytosol into matrix for its conversion to ATP by synthase and exports out of mitochondrion replenish eukaryotic cell with chemical energy. Here substrate specificity human AAC1 was determined two different approaches. In first protein functionally expressed in Escherichia coli membranes as a fusion maltose binding effect excess unlabeled compounds on uptake [(32)P]-ATP measured. second approach cytoplasmic membrane Lactococcus lactis....
Characterizing the structure of membrane proteins (MPs) generally requires extraction from their native environment, most commonly with detergents. Yet, physicochemical properties detergent micelles and lipid bilayers differ markedly could alter structural organization MPs, albeit without general rules. Dodecylphosphocholine (DPC) is widely used for MP determination by NMR, but physiological relevance several prominent structures has been questioned, though indirectly, other biophysical...
Abstract Deinococcus radiodurans is a spherical bacterium well-known for its outstanding resistance to DNA-damaging agents. Exposure such agents leads drastic changes in the transcriptome of D. radiodurans. In particular, four Deinococcus-specific genes, known as DNA Damage Response are strongly up-regulated and have been shown contribute phenotype One these, DdrC, expressed shortly after exposure γ-radiation rapidly recruited nucleoid. vitro, DdrC has compact circular DNA, circularize...
Electroporation, the application of electric fields to alter permeability biological membranes, has recently become a clinical tool for electrochemotherapy treatment various cancers. Current electroporation theory assumes that membrane is permeabilized through formation conducting hydrophilic pores, stabilized by rearrangement lipid head groups. Here we have performed molecular dynamics simulations negatively charged bilayers subject high transmembrane voltages together with experiments on...