Search Results - "Kulesza, Alexander"

Scientific and regulatory evaluation of mechanistic in silico drug and disease models in drug development: Building model credibility by Musuamba, Flora T., Skottheim Rusten, Ine, Lesage, Raphaëlle, Russo, Giulia, Bursi, Roberta, Emili, Luca, Wangorsch, Gaby, Manolis, Efthymios, Karlsson, Kristin E., Kulesza, Alexander, Courcelles, Eulalie, Boissel, Jean‐Pierre, Rousseau, Cécile F., Voisin, Emmanuelle M., Alessandrello, Rossana, Curado, Nuno, Dall’ara, Enrico, Rodriguez, Blanca, Pappalardo, Francesco, Geris, Liesbet

“…The value of in silico methods in drug development and evaluation has been demonstrated repeatedly and convincingly. While their benefits are now unanimously…”
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The Gas-Phase Photophysics of Eosin Y and its Maleimide Conjugate by Daly, Steven, Kulesza, Alexander, Knight, Geoffrey, MacAleese, Luke, Antoine, Rodolphe, Dugourd, Philippe

“…The use of the xanthene family of dyes as fluorescent probes in a wide range of applications has provided impetus for the studying of their photophysical…”
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Modeling the disruption of respiratory disease clinical trials by non-pharmaceutical COVID-19 interventions by Arsène, Simon, Couty, Claire, Faddeenkov, Igor, Go, Natacha, Granjeon-Noriot, Solène, Šmít, Daniel, Kahoul, Riad, Illigens, Ben, Boissel, Jean-Pierre, Chevalier, Aude, Lehr, Lorenz, Pasquali, Christian, Kulesza, Alexander

“…Respiratory disease trials are profoundly affected by non-pharmaceutical interventions (NPIs) against COVID-19 because they perturb existing regular patterns…”
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Conformational changes in amyloid-beta (12-28) alloforms studied using action-FRET, IMS and molecular dynamics simulations by Daly, Steven, Kulesza, Alexander, Poussigue, Frederic, Simon, Anne-Laure, Choi, Chang Min, Knight, Geoffrey, Chirot, Fabien, MacAleese, Luke, Antoine, Rodolphe, Dugourd, Philippe

“…Small oligomers of the amyloid beta protein (Aβ) have been implicated as the neurotoxic agent leading to Alzheimer's disease, and in particular mutations in…”
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Solving the Evidence Interpretability Crisis in Health Technology Assessment: A Role for Mechanistic Models? by Courcelles, Eulalie, Boissel, Jean-Pierre, Massol, Jacques, Klingmann, Ingrid, Kahoul, Riad, Hommel, Marc, Pham, Emmanuel, Kulesza, Alexander

“…Health technology assessment (HTA) aims to be a systematic, transparent, unbiased synthesis of clinical efficacy, safety, and value of medical products (MPs)…”
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Verifying and Validating Quantitative Systems Pharmacology and In Silico Models in Drug Development: Current Needs, Gaps, and Challenges by Musuamba, Flora T., Bursi, Roberta, Manolis, Efthymios, Karlsson, Kristin, Kulesza, Alexander, Courcelles, Eulalie, Boissel, Jean‐Pierre, Lesage, Raphaëlle, Crozatier, Cécile, Voisin, Emmanuelle M., Rousseau, Cécile F., Marchal, Thierry, Alessandrello, Rossana, Geris, Liesbet

“…The added value of in silico models (including quantitative systems pharmacology models) for drug development is now unanimously recognized. It is, therefore,…”
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Binding motifs of silver in prion octarepeat model peptides: a joint ion mobility, IR and UV spectroscopies, and theoretical approach by Bellina, Bruno, Compagnon, Isabelle, MacAleese, Luke, Chirot, Fabien, Lemoine, Jérôme, Maître, Philippe, Broyer, Michel, Antoine, Rodolphe, Kulesza, Alexander, Mitrić, Roland, Bonačić-Koutecký, Vlasta, Dugourd, Philippe

“…Transition metal-ion complexation is essential to the function and structural stability of many proteins. We studied silver complexation with the octarepeat…”
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A Mixed Quantum-Classical Description of Excitation Energy Transfer in Supramolecular Complexes: Förster Theory and beyond by Megow, Jörg, Röder, Beate, Kulesza, Alexander, Bonačić-Koutecký, Vlasta, May, Volkhard

“…Electronic excitation energy transfer (EET) is described theoretically for the chromophore complex P4 formed by a butanediamine dendrimer to which four…”
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Doubly Charged Silver Clusters Stabilized by Tryptophan: Ag42+ as an Optical Marker for Monitoring Particle Growth by Kulesza, Alexander, Mitrić, Roland, Bonačić-Koutecký, Vlasta, Bellina, Bruno, Compagnon, Isabelle, Broyer, Michel, Antoine, Rodolphe, Dugourd, Philippe

“…The effect of the environment on doubly charged metallic subunits has been investigated in the gas phase through a combined experimental and theoretical study…”
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Towards a translational computational model of allergen challenge in mild asthma to support clinical development of an intranasal administration of a bacterial lysate by Arsène, Simon, Faddeenkov, Igor, Galland, Théo, Leon, Cristhyne, Lehr, Lorenz, Sansone, Caterina, Vaslin-Chessex, Anne, Pasquali, Christian, Kulesza, Alexander

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Bringing Molecular Dynamics and Ion-Mobility Spectrometry Closer Together: Shape Correlations, Structure-Based Predictors, and Dissociation by Kulesza, Alexander, Marklund, Erik G, MacAleese, Luke, Chirot, Fabien, Dugourd, Philippe

“…Unfolding of proteins gives detailed information about their structure and energetics and can be probed as a response to a change of experimental conditions…”
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Advancing cancer drug development with mechanistic mathematical modeling: bridging the gap between theory and practice by Kulesza, Alexander, Couty, Claire, Lemarre, Paul, Thalhauser, Craig J, Cao, Yanguang

“…Quantitative predictive modeling of cancer growth, progression, and individual response to therapy is a rapidly growing field. Researchers from mathematical…”
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Dimerization and conformation-related free energy landscapes of dye-tagged amyloid-β 12-28 linked to FRET experiments by Kulesza, Alexander, Daly, Steven, Dugourd, Philippe

“…We have investigated the free energy landscape of Aβ-peptide dimer models in connection to gas-phase FRET experiments. We use a FRET-related distance…”
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A mixed quantum-classical description of pheophorbide a linear absorption spectra: Quantum-corrections of the Q(y)- and Q(x)-absorption vibrational satellites by Megow, Joerg, Kulesza, Alexander, May, Volkhard

“…The ground-state classical path approximation is utilized to compute molecular absorption spectra in a mixed quantum-classical frame. To improve the…”
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A quantitative systems pharmacology workflow toward optimal design and biomarker stratification of atopic dermatitis clinical trials by Go, Natacha, Arsène, Simon, Faddeenkov, Igor, Galland, Théo, Martis B., Shiny, Lefaudeux, Diane, Wang, Yishu, Etheve, Loic, Jacob, Evgueni, Monteiro, Claudio, Bosley, Jim, Sansone, Caterina, Pasquali, Christian, Lehr, Lorenz, Kulesza, Alexander

“…[Display omitted] The development of atopic dermatitis (AD) drugs is challenged by many disease phenotypes and trial design options, which are hard to explore…”
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Ion mobility resolved photo‐fragmentation to discriminate protomers by Choi, Chang Min, Kulesza, Alexander, Daly, Steven, MacAleese, Luke, Antoine, Rodolphe, Dugourd, Philippe, Chirot, Fabien

“…Rationale Among the sources of structural diversity in biomolecular ions, the co‐existence of protomers is particularly difficult to take into account, which…”
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In silico exploration of atopic dermatitis phenotypes for clinical trial design optimization by Go, Natacha, Arsène, Simon, Etheve, Loic, Faddeenkov, Igor, Galland, Théo, Lefaudeux, Diane, Martis, Shiny, Monteiro, Claudio, Wang, Yishu, Boissel, Jean-Pierre, Chevalier, Aude, Lehr, Lorenz, Pasquali, Christian, Kulesza, Alexander

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Structural exploration and Förster theory modeling for the interpretation of gas-phase FRET measurements: Chromophore-grafted amyloid-β peptides by Kulesza, Alexander, Daly, Steven, MacAleese, Luke, Antoine, Rodolphe, Dugourd, Philippe

“…The distance-dependence of excitation energy transfer, e.g., being described by Förster theory (Förster resonance energy transfer (FRET)), allows the use of…”
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Visible Multiphoton Dissociation of Chromophore-Tagged Peptides by Bouakil, Mathilde, Kulesza, Alexander, Daly, Steven, MacAleese, Luke, Antoine, Rodolphe, Dugourd, Philippe

“…The visible photodissociation mechanisms of QSY7-tagged peptides of increasing size have been investigated by coupling a mass spectrometer and an optical…”
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A mixed quantum-classical description of pheophorbide a linear absorption spectra: Quantum-corrections of the Qy- and Qx-absorption vibrational satellites by Megow, Jörg, Kulesza, Alexander, May, Volkhard

“…[Display omitted] •Pheophorbide a absorption is calculated using a mixed quantum-classical method.•Quantum correction factors are introduced to correct the…”
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