A5008576911- Computational Drug Discovery Methods
- Force Microscopy Techniques and Applications
- Protein Structure and Dynamics
- Spectroscopy and Quantum Chemical Studies
- Monoclonal and Polyclonal Antibodies Research
- Biochemical and Structural Characterization
- Crystallography and molecular interactions
- RNA and protein synthesis mechanisms
- Analytical Chemistry and Chromatography
- Machine Learning in Materials Science
- Bacterial biofilms and quorum sensing
- Glycosylation and Glycoproteins Research
- Chemical Synthesis and Analysis
- Lipid Membrane Structure and Behavior
- Microbial Metabolism and Applications
- Scientific Computing and Data Management
- Trypanosoma species research and implications
- Distributed and Parallel Computing Systems
- Receptor Mechanisms and Signaling
- Toxin Mechanisms and Immunotoxins
- Molecular Sensors and Ion Detection
- vaccines and immunoinformatics approaches
- Photosynthetic Processes and Mechanisms
- Enzyme Structure and Function
- Antimicrobial Resistance in Staphylococcus
Auburn University
2022-2024
Université de Strasbourg
2018-2023
Institut de Chimie de Strasbourg
2019-2023
Centre National de la Recherche Scientifique
2018-2023
Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro
2005-2021
Universidade Federal do Rio de Janeiro
2005-2021
Universidade Federal de Juiz de Fora
2021
Weatherford College
2021
Instituto Nacional de Metrologia, Qualidade e Tecnologia
2015-2020
Institut de Science et d'Ingénierie Supramoléculaires
2019
In silico screening methods based on the 3D structures of ligands or proteins have become an essential tool to facilitate drug discovery process. To achieve such process, small chemical compounds be generated. addition, for ligand-based computations hierarchical structure-based projects involving a rigid-body docking step, it is necessary generate multi-conformer models each input ligand increase efficiency search. However, most academic commercial compound collections are delivered in 1D...
Understanding binding epitopes involved in protein–protein interactions and accurately determining their structure are long-standing goals with broad applicability industry biomedicine. Although various experimental methods for epitope determination exist, these approaches typically low throughput cost-intensive. Computational have potential to accelerate predictions; however, recently developed artificial intelligence (AI)-based frequently fail predict of synthetic domains few natural...
Mechanoactive proteins are essential for a myriad of physiological and pathological processes. Guided by the advances in single-molecule force spectroscopy (SMFS), we have reached molecular-level understanding how mechanoactive sense respond to mechanical forces. However, even SMFS has its limitations, including lack detailed structural information during force-loading experiments. That is where molecular dynamics (MD) methods shine, bringing atomistic details with femtosecond...
The accurate prediction of protein-ligand binding affinities is a fundamental problem for the rational design new drug entities. Current computational approaches are either too expensive or inaccurate to be effectively used in virtual high-throughput screening campaigns. In addition, most sophisticated methods, e.g., those based on configurational sampling by molecular dynamics, require significant pre- and postprocessing provide final ranking, which hinders straightforward applications...
Glycine receptors (GlyRs) mediate fast inhibitory neurotransmission in the brain and have been recognized as key pharmacological targets for pain. A large number of chemically diverse compounds that are able to modulate GlyR function both positively negatively reported, which provides useful information development strategies models allosteric modulation these ion channels.
The unbinding pathway of a protein complex can vary significantly depending on biochemical and mechanical factors. Under stress, may dissociate through mechanism different from that used in simple thermal dissociation, leading to dissociation rates under shear force dissociation. This is well-known phenomenon studied biomechanics whose molecular atomic details are still elusive. A particularly interesting case the formed by bacterial adhesins with their human peptide target. These...
The bone sialoprotein-binding protein (Bbp) is a mechanoactive MSCRAMM expressed on the surface of Staphylococcus aureus that mediates adherence bacterium to fibrinogen-α (Fgα), component and dentine extracellular matrix host cell. Mechanoactive proteins like Bbp have key roles in several physiological pathological processes. Particularly, Bbp: Fgα interaction important formation biofilms, an virulence factor pathogenic bacteria. Here, we investigated mechanostability complex using silico...
The enzyme organophosphorous hydrolase (OPH) catalyzes the hydrolysis of a wide variety compounds with high catalytic efficiency and broad substrate specificity. immobilization OPH in functionalized mesoporous silica (FMS) surfaces increases significantly its specific activity, as compared to solution, important applications for detection decontamination insecticides chemical warfare agents. Experimental measurements function charge coverage percentage different functional groups have been...
Mammalian orthoreoviruses (reoviruses) serve as potential triggers of celiac disease and have oncolytic properties, making these viruses cancer therapeutics. Primary attachment reovirus to host cells is mainly mediated by the trimeric viral protein, σ1, which engages cell-surface glycans, followed high-affinity binding junctional adhesion molecule-A (JAM-A). This multistep process thought be accompanied major conformational changes in but direct evidence lacking. By combining biophysical,...
Understanding binding epitopes involved in protein-protein interactions and accurately determining their structure is a long standing goal with broad applicability industry biomedicine. Although various experimental methods for epitope determination exist, these approaches are typically low throughput cost intensive. Computational have potential to accelerate predictions, however, recently developed artificial intelligence (AI)-based frequently fail predict of synthetic domains few natural...
Trypanosoma cruzi is the causative agent of Chagas disease, a neglected infection affecting millions people in tropical regions. There are several chemotherapeutic agents for treatment this but most them highly toxic and generate resistance. Currently, development allosteric inhibitors constitutes promising research field, since it can improve accessibility to more selective less medicines. To date, drugs prediction state-of-the-art topic rational structure-based computational design. In...
This paper introduces Cybershuttle, a new type of user-facing cyberinfrastructure that provides seamless access to range resources for researchers, enhancing their productivity. The Cybershuttle Research Environment is built on open source Apache Airavata software and uses hybrid approach integrates locally deployed agent programs with centrally hosted middleware. enables end-to-end integration computational science engineering research across resources, including users' local centralized...
It is still controversial how local anesthetics (LAs) act upon the nervous system and membrane contributes to this process, since probably most important active site of LAs located in sodium channels, a trans-membrane protein. An role bio-membrane would be stabilization orientation molecules, reducing their translational rotational degrees freedom, which could reinforce mechanisms interrupt impulse. This study aims perform computational analysis behaviour membrane, effect water/membrane...
Background Fasciola hepatica is the causative agent of fascioliasis, a disease affecting grazing animals, causing economic losses in global agriculture and currently being an important human zoonosis. Overuse chemotherapeutics against fascioliasis has increased populations drug resistant parasites. F. cathepsin L3 protease that plays roles during life cycle fluke. Due to its particular collagenolytic activity it considered attractive target infective phase hepatica. Methodology/Principal...
The bacterial enzyme organophosphorus hydrolase (OPH) exhibits both catalytic and substrate promiscuity. It hydrolyzes bonds in a variety of phosphotriester (P-O), phosphonothioate (P-S), phosphofluoridate (P-F), phosphonocyanate (F-CN) compounds. However, its efficiency varies markedly for different substrates, limiting the broad-range application OPH as catalyst bioremediation pesticides chemical war agents. In present study, pK(a) calculations multiple explicit-solvent molecular dynamics...
Abstract Staphylococci bacteria use an arsenal of virulence factors, mainly composed proteins such as adhesins, to target and adhere their host. Adhesins play critical roles during infection, the early steps adhesion when cells are exposed high mechanical stress. S. epidermidis SdrG:Fg β force resilience has been investigated using AFM-based single molecule spectroscopy experiments paired with steered molecular dynamics (SMD) simulations. However, there is still a gap between both kinds at...
Abstract There are various experimental studies regarding the toxicity and time of action local anesthetics, which contain general insights about their pharmacological physicochemical properties. Although a detailed microscopic analysis anesthetics would contribute to understanding these properties, there relatively few theoretical molecules. In this article, we present results from calculations performed for three anesthetics: tetracaine, procaine, lidocaine, both in charged uncharged...
Host–guest systems provide excellent models to explore molecular recognition in solution along with relevant technological applications from drug carriers chemosensors. Here, we present a linear interaction energy (LIE) model predict the binding affinity host–guests remarkable efficiency and predictive power. Using four host families, including cucurbiturils, octa acids, β-cyclodextrin, large set (49) of chemically diverse guests, demonstrate that binding-affinity predictions root mean...
The inability of the yeast Saccharomyces cerevisiae to produce ethanol from xylose has hampered biofuel production lignocellulosic biomass. However, prior studies reveal that functional expression isomerase (XI) Burkholderia cenocepacia (XylABc) in S. remarkably improved consumption and productivity. Yet, little is known about kinetic structural properties this enzyme. Hereby, a purified recombinant XylA was assayed vitro, showing optimal enzyme activity at 37 °C pH 7.2. Km for D-xylose...