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JOURNAL ARTICLE
Cyrielle Codde, Florence Rivals, Alexandre Destere, Yeleen Fromage, Marc Labriffe, Pierre Marquet, Clément Benoist, Laure Ponthier, Jean-François Faucher, Jean-Baptiste Woillard
Daptomycin is a concentration-dependent lipopeptide antibiotic for which exposure/effect relationships have been shown. Machine learning (ML) algorithms, developed to predict the individual exposure to drugs, have shown very good performances in comparison to maximum a posteriori Bayesian estimation (MAP-BE). The aim of this work was to predict the area under the blood concentration curve (AUC) of daptomycin from two samples and a few covariates using XGBoost ML algorithm trained on Monte Carlo simulations...
March 19, 2024: Antimicrobial Agents and Chemotherapy
#2
JOURNAL ARTICLE
Bénédicte Fromager, Julien Cambedouzou, Emilie Marhuenda, Thomas Iskratsch, Mathieu Pinault, Norbert Bakalara, David Cornu
Growing cells in a biomimetic environment is critical for tissue engineering as well for studying the cell biology underlying disease mechanisms. To this aim a range of 3D matrices have been developed, from hydrogels to decellularized matrices. They need to mimic the extracellular matrix to ensure the optimal growth and function of cells. Electrospinning has gained in popularity due to its capacity to individually tune chemistry and mechanical properties and as such influence cell attachment, differentiation or maturation...
February 14, 2024: Chembiochem: a European Journal of Chemical Biology
#3
JOURNAL ARTICLE
Yeleen Fromage, Najwa Jamal, Cyrielle Codde, Caroline Monchaud, Marc Labriffe, Laure Ponthier, Pierre Marquet, Jean François Faucher, Jean-Baptiste Woillard
BACKGROUND: This study aimed to evaluate the concentrations of rilpivirine (RLP) and doravirine (DOR) after 3 days-off using simulations from population pharmacokinetics models. METHODS: The authors conducted a series of 500 sets of 10,000 Monte Carlo simulations to examine the steady-state conditions for 2 common dosage levels: 25 mg/d for RLP and 100 mg/d for DOR. These simulations were conducted under 2 scenarios: 1 without drug cessation and another after a 3-day break...
December 26, 2023: Therapeutic Drug Monitoring
#4
JOURNAL ARTICLE
Amandine Baillard, Pavel Loiko, Carolina Romero, Víctor Arroyo, Javier Rodríguez Vázquez de Aldana, Michaël Fromager, Abdelmjid Benayad, Alain Braud, Patrice Camy, Xavier Mateos
Depressed-cladding surface channel waveguides were inscribed in a 0.5 at.% Pr:LiYF4 crystal by femtosecond Direct Laser Writing. The waveguides consisted of a half-ring cladding (inner diameter: 17 µm) and side structures ("ears") improving the mode confinement. The waveguide propagation loss was as low as 0.14 ± 0.05 dB/cm. The orange waveguide laser operating in the fundamental mode delivered 274 mW at 604.3 nm with 28.4% slope efficiency, a laser threshold of only 29 mW and linear polarization (π), representing record-high performance for orange Pr waveguide lasers...
December 1, 2023: Optics Letters
#5
REVIEW
Bruno Pozzetto, Gilda Grard, Guillaume Durand, Marie-Claire Paty, Pierre Gallian, Sophie Lucas-Samuel, Stéphanie Diéterlé, Muriel Fromage, Marc Durand, Didier Lepelletier, Christian Chidiac, Bruno Hoen, Xavier Nicolas de Lamballerie
Diseases caused by arboviruses are on the increase worldwide. In addition to arthropod bites, most arboviruses can be transmitted via accessory routes. Products of human origin (labile blood products, solid organs, hematopoietic stem cells, tissues) present a risk of contamination for the recipient if the donation is made when the donor is viremic. Mainland France and its overseas territories are exposed to a complex array of imported and endemic arboviruses, which differ according to their respective location...
August 22, 2023: Viruses
#6
JOURNAL ARTICLE
Amandine Baillard, Pavel Loiko, Daniel Rytz, Sebastian Schwung, Michaël Fromager, Alain Braud, Patrice Camy
We report on the first laser operation of a Sm3+ -doped monoclinic KGd(WO4 )2 double tungstate crystal in the red spectral range. Pumped by a frequency-doubled optically pumped semiconductor laser (2ω-OPSL) at 479.1 nm, the 0.8 at. % Sm:KGd(WO4 )2 laser generated an output power up to 17.6 mW at 649.1 nm (the 4 G5/2 → 6 H9/2 transition) with a slope efficiency of 16.9%, a laser threshold down to 29 mW and a linear polarization. The laser exhibited a self-pulsing behavior, delivering µs-long pulses with a repetition rate of a few kHz...
September 15, 2023: Optics Letters
#7
JOURNAL ARTICLE
Sajanthan Sekaran, Oussama Bindech, Emmanuel Fromager
The equivalence in one-electron quantum baths between the practical implementation of density matrix embedding theory (DMET) and the more recent Householder-transformed density matrix functional embedding theory has been shown previously in the standard but special case where the reference full-size (one-electron reduced) density matrix, from which the bath is constructed, is idempotent [S. Yalouz et al., J. Chem. Phys. 157, 214112 (2022)]. We prove mathematically that the equivalence remains valid when the density matrix is not idempotent anymore, thus allowing for the construction of correlated (one-electron) quantum baths...
July 21, 2023: Journal of Chemical Physics
#8
JOURNAL ARTICLE
Yeleen Fromage, Cyrielle Codde, Caroline Monchaud, Marc Labriffe, Minh P Lê, Jean-François Faucher, Jean-Baptiste Woillard
BACKGROUND: The authors report the case of a 66-year-old male patient who was hemodialyzed 3 times per week for chronic renal failure and treated with 100 mg of doravirine once daily in combination with dolutegravir for HIV-1. No dose adjustment is required for doravirine in cases of severe renal injury, but the effect of dialysis on its exposure is poorly understood. METHODS RESULTS: Two series of 2 samples were drawn before and after 4-hour hemodialysis and showed an average doravirine concentration decrease of 48...
January 11, 2023: Therapeutic Drug Monitoring
#9
JOURNAL ARTICLE
Emmanuelle Courtillié, Benoit Fromage, Jean-François Augusto, Patrick Saulnier, Jean-François Subra, Angélique Bonnaud-Antignac
BACKGROUND: Kidney transplantation is the treatment of choice for end-stage renal disease. Psychological problems and the presence of high anxiety have been described at various times over the course of transplantation, starting early at inclusion on the waiting-list. The objective of this study was to investigate anxiety symptoms among patients waiting for a transplant and the efficacy of a psychological intervention in the management of the anxiety. METHODS: In this prospective trial, 30 patients waiting for a first kidney transplantation were included...
January 21, 2023: Journal of Nephrology
#10
JOURNAL ARTICLE
Saad Yalouz, Sajanthan Sekaran, Emmanuel Fromager, Matthieu Saubanère
Recently, some of the authors introduced the use of the Householder transformation as a simple and intuitive method for embedding local molecular fragments [see Sekaran et al., Phys. Rev. B 104, 035121 (2021) and Sekaran et al., Computation 10, 45 (2022)]. In this work, we present an extension of this approach to the more general case of multi-orbital fragments using the block version of the Householder transformation applied to the one-body reduced density matrix, unlocking the applicability to general quantum chemistry/condensed matter physics Hamiltonians...
December 7, 2022: Journal of Chemical Physics
#11
REVIEW
Andrew M Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T Daniel Crawford, Frank De Proft, John F Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas M Köster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N Staroverov, Jianwei Sun, Erik Tellgren, David J Tozer, Samuel B Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A Wesolowski, Xin Xu, Weitao Yang
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022...
October 21, 2022: Physical Chemistry Chemical Physics: PCCP
#12
REVIEW
Beatriz Corvera-Paredes, Aidee I Sánchez-Reséndiz, Dora I Medina, Rosa S Espiricueta-Candelaria, Sergio Serna-Saldívar, Cristina Chuck-Hernández
Nowadays, dairy products, especially fermented products such as yogurt, fromage frais, sour cream and custard, are among the most studied foods through tribological analysis due to their semi-solid appearance and close relationship with attributes like smoothness, creaminess and astringency. In tribology, dairy products are used to provide information about the friction coefficient (CoF) generated between tongue, palate, and teeth through the construction of a Stribeck curve. This provides important information about the relationship between friction, food composition, and sensory attributes and can be influenced by many factors, such as the type of surface, tribometer, and whether saliva interaction is contemplated...
2022: Frontiers in Nutrition
#13
JOURNAL ARTICLE
Justin Sheremeta, David W L Ma, Jess Haines, Alison M Duncan, Gerarda Darlington, Genevieve Newton, Andrea C Buchholz
Purpose: To determine if intake (servings/day) of total dairy and/or dairy subtypes (milk, cheese, and yogurt) were associated with biomarkers related to dyslipidemia, insulin sensitivity and inflammation in a sample of cardio-metabolically healthy young children from the Guelph Family Health Study at the University of Guelph, Guelph, Ontario, Canada. Methods: Baseline data from 42 children (aged 2.0-6.2 years) from 33 families who provided a dietary assessment and a fasted blood sample were included in this cross-sectional analysis...
May 3, 2022: Canadian Journal of Dietetic Practice and Research
#14
JOURNAL ARTICLE
Mélanie Deschasaux-Tanguy, Laura Barrubés Piñol, Laury Sellem, Charlotte Debras, Bernard Srour, Eloi Chazelas, Gaëlle Wendeu-Foyet, Serge Hercberg, Pilar Galan, Emmanuelle Kesse-Guyot, Chantal Julia, Nancy Elvira Babio Sánchez, Jordi Salas Salvadó, Mathilde Touvier
The impact of dairy product consumption for long-term health remains unclear, in particular regarding their involvement in cancer etiology for frequent locations like breast or prostate. Besides, little is known about potentially different effects of dairy product subtypes. Our objective was therefore to evaluate the associations between dairy product consumption (total and subtypes) and cancer risk. A total of 101 279 participants from the French NutriNet-Santé cohort study were included (78.7% women; mean [SD] age = 42...
June 15, 2022: International Journal of Cancer. Journal International du Cancer
#15
REVIEW
Filip Cernatic, Bruno Senjean, Vincent Robert, Emmanuel Fromager
Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross-Oliveira-Kohn (GOK) and N-centered ensemble formalisms, which are mathematically very similar and allow for an in-principle-exact description of neutral and charged electronic excitations, respectively, are discussed. Key exact results, for example, the equivalence between the infamous derivative discontinuity problem and the description of weight dependencies in the ensemble exchange-correlation density functional, are highlighted...
November 26, 2021: Topics in Current Chemistry (Journal)
#16
JOURNAL ARTICLE
Marion Trousselard, Damien Claverie, Dominique Fromage, Christel Becker, Jean-Guillaume Houël, Jean-Jacques Benoliel, Frédéric Canini
(1) Background: While a number of studies among military personnel focus on specific pathologies such as post-traumatic stress disorder (PTSD), anxiety, and depression, they do not address the cumulative impact on mental health of stressors related to the profession. The present study aims to determine the relationship between allostatic load and mental health status in a cohort of fit-for-duty soldiers prior to their deployment to Afghanistan. The aim is to better-define the consequences of stressor adjustment...
October 12, 2021: European journal of investigation in health, psychology and education
#17
JOURNAL ARTICLE
Charles Verdonk, Anaïs M Duffaud, Damien Claverie, Dominique Fromage, Céline Vieira, Frédéric Canini, Marion Trousselard
INTRODUCTION: Over the past two decades, overseas deployments of the French Army have been characterized by the exposure of its service personnel to sustained, high levels of combat stress. There is a need to assess their mental health throughout the deployment cycle, identify risk factors associated with stress-related disorders, and characterize the factors that promote long-term well-being. METHODS: We conducted two pilot studies within four units of the French Army: a conventional combat unit, a counterterrorist unit, a combat service support unit, and a medical support unit...
January 4, 2022: Military Medicine
#18
JOURNAL ARTICLE
Jan Gerit Brandenburg, Kieron Burke, Emmanuel Fromager, Matteo Gatti, Sara Giarrusso, Nikitas I Gidopoulos, Paola Gori-Giorgi, Duncan Gowland, Trygve Helgaker, Matthew J P Hodgson, Lionel Lacombe, Gianluca Levi, Pierre-François Loos, Neepa T Maitra, Eduardo Maurina Morais, Nisha Mehta, Filippo Monti, Manasi R Mulay, Katarzyna Pernal, Lucia Reining, Pina Romaniello, Matthew R Ryder, Andreas Savin, Dumitru Sirbu, Andrew M Teale, Alex J W Thom, Donald G Truhlar, Jack Wetherell, Weitao Yang
No abstract text is available yet for this article.
December 4, 2020: Faraday Discussions
#19
JOURNAL ARTICLE
Emmanuel Fromager, Nikitas Gidopoulos, Paola Gori-Giorgi, Trygve Helgaker, Pierre-François Loos, Thomas Malcomson, Katarzyna Pernal, Andreas Savin, Donald G Truhlar, Meilani Wibowo, Weitao Yang
No abstract text is available yet for this article.
December 4, 2020: Faraday Discussions
#20
JOURNAL ARTICLE
Jan Gerit Brandenburg, Kieron Burke, Antonio Cancio, Jannis Erhard, Emmanuel Fromager, Abhisek Ghosal, Nikitas Gidopoulos, Paola Gori-Giorgi, Trygve Helgaker, Ben Hourahine, Christoph R Jacob, Derk Kooi, Neepa Maitra, Manasi R Mulay, Katarzyna Pernal, Aurora Pribram-Jones, Lucia Reining, Pina Romaniello, Matthew R Ryder, Andreas Savin, Chris-Kriton Skylaris, Andrew M Teale, David Tozer, Donald G Truhlar, Weitao Yang
No abstract text is available yet for this article.
December 4, 2020: Faraday Discussions
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