Search Results - "Antonia, S."

Assessment of Binding Affinity via Alchemical Free-Energy Calculations by Kuhn, Maximilian, Firth-Clark, Stuart, Tosco, Paolo, Mey, Antonia S J S, Mackey, Mark, Michel, Julien

“…Free-energy calculations have seen increased usage in structure-based drug design. Despite the rising interest, automation of the complex calculations and…”
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Borderline personality disorder by Leichsenring, Falk, Prof, Leibing, Eric, Prof, Kruse, Johannes, Prof, New, Antonia S, MD, Leweke, Frank, Prof

“…Summary Recent research findings have contributed to an improved understanding and treatment of borderline personality disorder. This disorder is characterised…”
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Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies by Scheen, Jenke, Wu, Wilson, Mey, Antonia S. J. S, Tosco, Paolo, Mackey, Mark, Michel, Julien

“…A methodology that combines alchemical free energy calculations (FEP) with machine learning (ML) has been developed to compute accurate absolute hydration free…”
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Statistically optimal analysis of state-discretized trajectory data from multiple thermodynamic states by Wu, Hao, Mey, Antonia S J S, Rosta, Edina, Noé, Frank

“…We propose a discrete transition-based reweighting analysis method (dTRAM) for analyzing configuration-space-discretized simulation trajectories produced at…”
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Second-line nivolumab in relapsed small-cell lung cancer: CheckMate 331 by Spigel, D.R., Vicente, D., Ciuleanu, T.E., Gettinger, S., Peters, S., Horn, L., Audigier-Valette, C., Pardo Aranda, N., Juan-Vidal, O., Cheng, Y., Zhang, H., Shi, M., Luft, A., Wolf, J., Antonia, S., Nakagawa, K., Fairchild, J., Baudelet, C., Pandya, D., Doshi, P., Chang, H., Reck, M.

“…Patients with relapsed small-cell lung cancer (SCLC) have few treatment options and dismal survival. Phase I/II data show activity of nivolumab in previously…”
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Variational Approach to Molecular Kinetics by Nüske, Feliks, Keller, Bettina G, Pérez-Hernández, Guillermo, Mey, Antonia S. J. S, Noé, Frank

“…The eigenvalues and eigenvectors of the molecular dynamics propagator (or transfer operator) contain the essential information about the molecular…”
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Digital skills in chemical education by McCluskey, Andrew R., Rivera, Miguel, Mey, Antonia S. J. S.

“…The role of computers in the chemical sciences is changing. Previously the domain of the theoretical or computational chemist, advanced digital skills,…”
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18S rDNA sequence–structure phylogeny of the Euglenophyceae (Euglenozoa, Euglenida) by Rackevei, Antonia S., Karnkowska, Anna, Wolf, Matthias

“…The phylogeny of Euglenophyceae (Euglenozoa, Euglenida) has been discussed for decades with new genera being described in the last few years. In this study, we…”
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Comparison of Methodologies for Absolute Binding Free Energy Calculations of Ligands to Intrinsically Disordered Proteins by Papadourakis, Michail, Cournia, Zoe, Mey, Antonia S. J. S., Michel, Julien

“…Modulating the function of Intrinsically Disordered Proteins (IDPs) with small molecules is of considerable importance given the crucial roles of IDPs in the…”
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Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A by Juárez-Jiménez, Jordi, Gupta, Arun A, Karunanithy, Gogulan, Mey, Antonia S. J. S, Georgiou, Charis, Ioannidis, Harris, De Simone, Alessio, Barlow, Paul N, Hulme, Alison N, Walkinshaw, Malcolm D, Baldwin, Andrew J, Michel, Julien

“…Proteins need to interconvert between many conformations in order to function, many of which are formed transiently, and sparsely populated. Particularly when…”
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Sustainable iron-rich cements: Raw material sources and binder types by Peys, Arne, Isteri, Visa, Yliniemi, Juho, Yorkshire, Antonia S., Lemougna, Patrick N., Utton, Claire, Provis, John L., Snellings, Ruben, Hanein, Theodore

“…The bulk of the cement industry's environmental burden is from the calcareous source. Calcium is mostly available naturally as limestone (CaCO3), where almost…”
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Chronic GVHD on the move by Müller, Antonia M. S.

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Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations by Nelson, Lauren, Bariami, Sofia, Ringrose, Chris, Horton, Joshua T, Kurdekar, Vadiraj, Mey, Antonia S. J. S, Michel, Julien, Cole, Daniel J

“…The quantum mechanical bespoke (QUBE) force-field approach has been developed to facilitate the automated derivation of potential energy function parameters…”
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Nivolumab versus docetaxel in previously treated advanced non-small-cell lung cancer (CheckMate 017 and CheckMate 057): 3-year update and outcomes in patients with liver metastases by Vokes, E.E., Ready, N., Felip, E., Horn, L., Burgio, M.A., Antonia, S.J., Arén Frontera, O., Gettinger, S., Holgado, E., Spigel, D., Waterhouse, D., Domine, M., Garassino, M., Chow, L.Q.M., Blumenschein, G., Barlesi, F., Coudert, B., Gainor, J., Arrieta, O., Brahmer, J., Butts, C., Steins, M., Geese, W.J., Li, A., Healey, D., Crinò, L.

“…Long-term data with immune checkpoint inhibitors in non-small-cell lung cancer (NSCLC) are limited. Two phase III trials demonstrated improved overall survival…”
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Self-organized emergence of folded protein-like network structures from geometric constraints by Molkenthin, Nora, Mühle, Steffen, Mey, Antonia S J S, Timme, Marc

“…The intricate three-dimensional geometries of protein tertiary structures underlie protein function and emerge through a folding process from one-dimensional…”
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Crowding Measures Associated With the Quality of Emergency Department Care: A Systematic Review by Stang, Antonia S., Crotts, Jennifer, Johnson, David W., Hartling, Lisa, Guttmann, Astrid, Zehtabchi, Shahrair

“…Objectives Despite the substantial body of literature on emergency department (ED) crowding, to the best of our knowledge, there is no agreement on the measure…”
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Outcomes with durvalumab by tumour PD-L1 expression in unresectable, stage III non-small-cell lung cancer in the PACIFIC trial by Paz-Ares, L., Spira, A., Raben, D., Planchard, D., Cho, B.C., Özgüroğlu, M., Daniel, D., Villegas, A., Vicente, D., Hui, R., Murakami, S., Spigel, D., Senan, S., Langer, C.J., Perez, B.A., Boothman, A-M., Broadhurst, H., Wadsworth, C., Dennis, P.A., Antonia, S.J., Faivre-Finn, C.

“…In the PACIFIC trial, durvalumab significantly improved progression-free and overall survival (PFS/OS) versus placebo, with manageable safety, in unresectable,…”
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Mechanical and physical properties of inorganic polymer cement made of iron-rich laterite and lateritic clay: A comparative study by Kaze, Cyriaque Rodrigue, Lecomte-Nana, Gisèle Laure, Kamseu, Elie, Camacho, Paula Sanz, Yorkshire, Antonia S., Provis, John L., Duttine, Mathieu, Wattiaux, Alain, Melo, Uphie Chinje

“…In this work, two different laterites (iron contents of 13.07 and 49.34 wt%, respectively, for lateritic clay, LAC, and iron-rich laterite, LAI) were selected…”
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Adverse events related to emergency department care: a systematic review by Stang, Antonia S, Wingert, Aireen S, Hartling, Lisa, Plint, Amy C

“…To systematically review the literature regarding the prevalence, preventability, severity and types of adverse events (AE) in the Emergency Department (ED)…”
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Better by design: What to expect from novel CAR-engineered cell therapies? by Luginbuehl, Vera, Abraham, Eytan, Kovar, Karin, Flaaten, Richard, Müller, Antonia M S

“…Chimeric antigen receptor (CAR) technology, and CAR-T cells in particular, have emerged as a new and powerful tool in cancer immunotherapy since demonstrating…”
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