Search Results - "Brueckner, C."

Carbene‐Catalyzed Enantioselective Decarboxylative Annulations to Access Dihydrobenzoxazinones and Quinolones by Lee, Ansoo, Zhu, Joshua L., Feoktistova, Taisiia, Brueckner, Alexander C., Cheong, Paul H.‐Y., Scheidt, Karl A.

“…A direct decarboxylative strategy for the generation of aza‐o‐quinone methides (aza‐o‐QMs) by N‐heterocyclic carbene (NHC) catalysis has been discovered and…”
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Connecting remote C–H bond functionalization and decarboxylative coupling using simple amines by de Azambuja, Francisco, Yang, Ming-Hsiu, Feoktistova, Taisiia, Selvaraju, Manikandan, Brueckner, Alexander C., Grove, Markas A., Koley, Suvajit, Cheong, Paul Ha-Yeon, Altman, Ryan A.

“…Transition metal-catalysed C–H functionalization and decarboxylative coupling are two of the most notable synthetic strategies developed in the past 30 years…”
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Shear Bond Strength and Tooth-Composite Interaction With Self-Adhering Flowable Composites by Brueckner, C, Schneider, H, Haak, R

“…To evaluate the tooth-composite interaction (A) and shear bond strength (SBS; B) of self-adhering flowables. (A) Thirty-two human molars with one Class V…”
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Computational and Experimental Evidence of Emergent Equilibrium Isotope Effects in Anion Receptor Complexes by Tresca, Blakely W, Brueckner, Alexander C, Haley, Michael M, Cheong, Paul H.-Y, Johnson, Darren W

“…The measurement of a deuterium equilibrium isotope effect (EIE) for the aryl CH···Cl– interaction of anion receptor 1H/1D is reported. Computations corroborate…”
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Toxicokinetics and toxicity of atorvastatin in dogs by Herron, C.E., Brueckner, C.C., Chism, J.P., Kemp, D.C., Prescott, J.S., Smith, G.A., Melich, D.H., Oleas, N., Polli, J.W.

“…HMG-CoA reductase inhibitors (e.g., statins) are an important clinical option to lower cholesterol and treat co-morbidities. Atorvastatin is the most…”
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Carbene‐Catalyzed Enantioselective Decarboxylative Annulations to Access Dihydrobenzoxazinones and Quinolones by Lee, Ansoo, Zhu, Joshua L., Feoktistova, Taisiia, Brueckner, Alexander C., Cheong, Paul H.‐Y., Scheidt, Karl A.

“…A direct decarboxylative strategy for the generation of aza‐o‐quinone methides (aza‐o‐QMs) by N‐heterocyclic carbene (NHC) catalysis has been discovered and…”
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A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles by Jain, Ajay N., Brueckner, Alexander C., Cleves, Ann E., Reibarkh, Mikhail, Sherer, Edward C.

“…The internal conformational strain incurred by ligands upon binding a target site has a critical impact on binding affinity, and expectations about the…”
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Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design by Jain, Ajay N., Brueckner, Alexander C., Jorge, Christine, Cleves, Ann E., Khandelwal, Purnima, Cortes, Janet Caceres, Mueller, Luciano

“…Systematic optimization of large macrocyclic peptide ligands is a serious challenge. Here, we describe an approach for lead-optimization using the PD-1/PD-L1…”
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MDFit: automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics by Brueckner, Alexander C., Shields, Benjamin, Kirubakaran, Palani, Suponya, Alexander, Panda, Manoranjan, Posy, Shana L., Johnson, Stephen, Lakkaraju, Sirish Kaushik

“…Molecular dynamics (MD) simulation is a powerful tool for characterizing ligand–protein conformational dynamics and offers significant advantages over docking…”
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Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design by Jain, Ajay N., Brueckner, Alexander C., Jorge, Christine, Cleves, Ann E., Khandelwal, Purnima, Cortes, Janet Caceres, Mueller, Luciano

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Catalytic Enantioselective [2,3]-Rearrangements of Allylic Ammonium Ylides: A Mechanistic and Computational Study by West, Thomas H, Walden, Daniel M, Taylor, James E, Brueckner, Alexander C, Johnston, Ryne C, Cheong, Paul Ha-Yeon, Lloyd-Jones, Guy C, Smith, Andrew D

“…A mechanistic study of the isothiourea-catalyzed enantioselective [2,3]-rearrangement of allylic ammonium ylides is described. Reaction kinetic analyses using…”
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Isothiourea‐Catalyzed Atropselective Acylation of Biaryl Phenols via Sequential Desymmetrization/Kinetic Resolution by Munday, Elizabeth S., Grove, Markas A., Feoktistova, Taisiia, Brueckner, Alexander C., Walden, Daniel M., Young, Claire M., Slawin, Alexandra M. Z., Campbell, Andrew D., Cheong, Paul Ha‐Yeon, Smith, Andrew D.

“…Axially chiral phenols are attractive targets in organic synthesis. This motif is central to many natural products and widely used as precursors to, or…”
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Enantioselective Synthesis of α‑Amidoboronates Catalyzed by Planar-Chiral NHC-Cu(I) Complexes by Schwamb, C. Benjamin, Fitzpatrick, Keegan P, Brueckner, Alexander C, Richardson, H. Camille, Cheong, Paul H.-Y, Scheidt, Karl A

“…The first highly selective catalytic hydroboration of alkyl-substituted aldimines to provide medicinally relevant α-amidoboronates is disclosed. The…”
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XGen: Real-Space Fitting of Complex Ligand Conformational Ensembles to X‑ray Electron Density Maps by Jain, Ajay N, Cleves, Ann E, Brueckner, Alexander C, Lesburg, Charles A, Deng, Qiaolin, Sherer, Edward C, Reibarkh, Mikhail Y

“…We report a new method for X-ray density ligand fitting and refinement that is suitable for a wide variety of small-molecule ligands, including macrocycles…”
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Discovery and Structure-Based Design of Macrocyclic Peptides Targeting STUB1 by Ng, Simon, Brueckner, Alexander C., Bahmanjah, Soheila, Deng, Qiaolin, Johnston, Jennifer M., Ge, Lan, Duggal, Ruchia, Habulihaz, Bahanu, Barlock, Benjamin, Ha, Sookhee, Sadruddin, Ahmad, Yeo, Constance, Strickland, Corey, Peier, Andrea, Henry, Brian, Sherer, Edward C., Partridge, Anthony W.

“…Recent evidence suggests that deletion of STUB1a pivotal negative regulator of interferon-γ sensingmay potentially clear malignant cells. However, current…”
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Second-Generation Synthesis of the Northern Fragment of Mandelalide A: Role of π‑Stacking on Sharpless Dihydroxylation of cis-Enynes by Ghosh, Ankan, Brueckner, Alexander C, Cheong, Paul Ha-Yeon, Carter, Rich G

“…The development of a π-stacking-based approach for increased stereoselectivity in Sharpless asymmetric and diastereomeric dihydroxylation of cis-enynes is…”
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Catalytic enantioselective synthesis of perfluoroalkyl-substituted β-lactones via a concerted asynchronous [2 + 2] cycloaddition: a synthetic and computational study by Barrios Antúnez, Diego-Javier, Greenhalgh, Mark D, Brueckner, Alexander C, Walden, Daniel M, Elías-Rodríguez, Pilar, Roberts, Patrick, Young, Benjamin G, West, Thomas H, Slawin, Alexandra M Z, Ha-Yeon Cheong, Paul, Smith, Andrew D

“…The enantioselective preparation of a range of perfluoroalkyl-substituted β-lactones through an isothiourea (HyperBTM) catalysed reaction using symmetric…”
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Conformational Strain of Macrocyclic Peptides in Ligand–Receptor Complexes Based on Advanced Refinement of Bound-State Conformers by Brueckner, Alexander C, Deng, Qiaolin, Cleves, Ann E, Lesburg, Charles A, Alvarez, Juan C, Reibarkh, Mikhail Y, Sherer, Edward C, Jain, Ajay N

“…Macrocyclic peptides are an important modality in drug discovery, but molecular design is limited due to the complexity of their conformational landscape. To…”
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Mechanism and origins of selectivity in the enantioselective oxa-Pictet-Spengler reaction: a cooperative catalytic complex from a hydrogen bond donor and chiral phosphoric acid by Maskeri, Mark A, Brueckner, Alexander C, Feoktistova, Taisiia, O'Connor, Matthew J, Walden, Daniel M, Cheong, Paul Ha-Yeon, Scheidt, Karl A

“…Enantioselective additions to oxocarbenium ions are high-value synthetic transformations but have proven challenging to achieve. In particular, the…”
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Conformationally flexible arylethynyl bis-urea receptors bind disparate oxoanions with similar, high affinities by Eytel, Lisa M, Brueckner, Alexander C, Lohrman, Jessica A, Haley, Michael M, Cheong, Paul H-Y, Johnson, Darren W

“…Conformationally flexible hosts with relatively small binding pockets are seldom shown to bind oxoanions preferentially over other guests. Herein, we disclose…”
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