Search Results - "Tosco, Paolo"

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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Bringing the MMFF force field to the RDKit: implementation and validation by Tosco, Paolo, Stiefl, Nikolaus, Landrum, Gregory

“…A general purpose force field such as MMFF94/MMFF94s, which can properly deal with a wide range of diverse structures, is very valuable in the context of a…”
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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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Interaction among Multiple Electric Vehicle Chargers: Measurements on Harmonics and Power Quality Issues by Mazza, Andrea, Benedetto, Giorgio, Bompard, Ettore, Nobile, Claudia, Pons, Enrico, Tosco, Paolo, Zampolli, Marco, Jaboeuf, Rémi

“…The electric vehicle (EV) market is growing rapidly due to the necessity of shifting from fossil fuel-based mobility to a more sustainable one. Smart charging…”
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Long-Term Clinical and Radiological Outcomes for the Surgical Treatment of Mandibular Condylar Fractures by Gerbino, Giovanni, MD, DDS, Boffano, Paolo, MD, Tosco, Paolo, MD, Berrone, Sid, MD, DDS

“…Purpose This retrospective study evaluated the long-term results and complications of open reduction and internal fixation of displaced and dislocated…”
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Surgical treatment and reconstruction for central giant cell granuloma of the jaws: A review of 18 cases by Tosco, Paolo, MD, Tanteri, Giulia, MD, Iaquinta, Caterina, MD, Fasolis, Massimo, MD, Roccia, Fabio, MD, Sid Berrone, DDS, MD, Garzino-Demo, Paolo, MD

“…Summary Central giant cell granuloma (CGCG) is an uncommon benign bony lesion that occurs in the mandible and maxilla. The clinical behaviour of CGCG ranges…”
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A Mechanistic Hypothesis for the Aspirin-Induced Switch in Lipid Mediator Production by Cyclooxygenase‑2 by Tosco, Paolo

“…Cyclooxygenase (COX) carries out stereospecific oxygen addition to arachidonic acid to generate prostaglandins, plus smaller amounts of 11- and…”
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Composite hemangioendothelioma of the oral cavity: Case report and review of the literature by Fasolis, Massimo, Iaquinta, Caterina, Montesco, Maria Cristina, Garzino‐Demo, Paolo, Tosco, Paolo, Tanteri, Giulia, Bonandini, Elena, Ninfo, Vito, Berrone, Sid, Smith, Russell B.

“…Background Composite hemangioendothelioma is a rare histopathologic feature, which is part of the hemangioendothelioma family. This is a heterogeneous group of…”
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Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields by Tosco, Paolo, Balle, Thomas

“…Open3DQSAR is a freely available open-source program aimed at chemometric analysis of molecular interaction fields. MIFs can be imported from different sources…”
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Effect of structure of the electrical performance of gas diffusion electrodes for metal air batteries by Maja, Mario, Orecchia, Claudio, Strano, Morela, Tosco, Paolo, Vanni, Marco

“…The effects of different commercial carbon powders (Vulcan XC72R, Black Pearls 3700 and Shawiningan Black), on the performance of double-layered gas diffusion…”
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Modelling battery packs of real-world electric vehicles from data sheet information by Gallo, Raimondo, Aliberti, Alessandro, Patti, Edoardo, Monopoli, Tommaso, Zampolli, Marco, Jaboeuf, Remi, Paolo, Tosco

“…Lithium-ion batteries have emerged as the leading enabling technology in developing Electric Vehicles (EVs), But, large-scale publicly available EV data are…”
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An Electric Vehicle Simulator for Realistic Battery Signals Generation from Data-sheet and Real-world Data by Gallo, Raimondo, Aliberti, Alessandro, Patti, Edoardo, Bussolo, Gianluca, Zampolli, Marco, Jaboeuf, Remi, Paolo, Tosco

“…Electric vehicles (EVs) have been globally recognized as a reliable alternative to fossil fuel vehicles. The core component of an electric vehicle is its…”
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A 3D-QSAR-Driven Approach to Binding Mode and Affinity Prediction by Tosco, Paolo, Balle, Thomas

“…A method for predicting the binding mode of a series of ligands is proposed. The procedure relies on three-dimensional quantitative structure–activity…”
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Open3DALIGN: an open-source software aimed at unsupervised ligand alignment by Tosco, Paolo, Balle, Thomas, Shiri, Fereshteh

“…An open-source, cross-platform software aimed at conformer generation and unsupervised rigid-body molecular alignment is presented. Different algorithms have…”
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Comparative Analysis of Electric Vehicle Simulator for Accurate Battery Pack Internal Signal Generation by Gallo, Raimondo, Monopoli, Tommaso, Zampolli, Marco, Jaboeuf, Remi, Tosco, Paolo, Aliberti, Alessandro, Patti, Edoardo

“…The definition of accurate electric vehicle (EV) simulators can help mitigate the lack of large-scale public battery pack datasets in literature. This work…”
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Mechanistic Insights into Cyclooxygenase Irreversible Inactivation by Aspirin by Tosco, Paolo, Lazzarato, Loretta

“…A mechanistic hypothesis for the acetylation of cyclooxygenase (COX) by aspirin is proposed on the basis of a QM/MM study. This mechanism is consistent with…”
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Impact of bidirectional EV charging stations on a distribution network: a Power Hardware-In-the-Loop implementation by Benedetto, Giorgio, Bompard, Ettore, Mazza, Andrea, Pons, Enrico, Jaboeuf, Rémi, Tosco, Paolo, Zampolli, Marco

“…The need for decarbonizing the entire energy system calls for new operational approaches in different sectors, currently (almost) fully dominated by fossil…”
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COSMO sar3D : Molecular Field Analysis Based on Local COSMO σ-Profiles by Klamt, Andreas, Thormann, Michael, Wichmann, Karin, Tosco, Paolo

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COSMOsar3D: Molecular Field Analysis Based on Local COSMO σ‑Profiles by Klamt, Andreas, Thormann, Michael, Wichmann, Karin, Tosco, Paolo

“…The COSMO surface polarization charge density σ resulting from quantum chemical calculations combined with a virtual conductor embedding has been widely proven…”
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Chemical Reactivity Prediction: Current Methods and Different Application Areas by Ertl, Peter, Gerebtzoff, Grégori, Lewis, Richard, Muenkler, Hagen, Schneider, Nadine, Sirockin, Finton, Stiefl, Nikolaus, Tosco, Paolo

“…The ability to predict chemical reactivity of a molecule is highly desirable in drug discovery, both ex vivo (synthetic route planning, formulation, stability)…”
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