Alexander C. Brueckner
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View article: Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design
Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design Open
View article: MDFit: Automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics
MDFit: Automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics Open
Molecular dynamics (MD) simulation is a powerful tool for characterizing ligand-protein conformational dynamics and offers significant advantages over docking and other rigid structure-based computational methods. However, setting up, runn…
View article: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design
Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design Open
View article: A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles
A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles Open
The internal conformational strain incurred by ligands upon binding a target site has a critical impact on binding affinity, and expectations about the magnitude of ligand strain guide conformational search protocols. Estimates for bound l…
View article: Influence of Sample Wetting Method on ESC-Behavior of PMMA under Dynamic Fatigue Crack Propagation
Influence of Sample Wetting Method on ESC-Behavior of PMMA under Dynamic Fatigue Crack Propagation Open
Environmental stress cracking (ESC) is one of the most prominent failure mechanisms for polymer components. The high sensitivity of plastics in regard to environmental influences has always meant that plastics as materials have been viewed…
View article: Discovery and Structure-Based Design of Macrocyclic Peptides Targeting STUB1
Discovery and Structure-Based Design of Macrocyclic Peptides Targeting STUB1 Open
STIP1 homology and U-Box containing protein 1 (STUB1) plays a key role in maintaining cell health during stress and aging. Recent evidence suggested STUB1 also helps regulate immunity with the potential of clearing malignant cells. Indeed,…
View article: Conformational Strain of Macrocyclic Peptides in Ligand–Receptor Complexes Based on Advanced Refinement of Bound-State Conformers
Conformational Strain of Macrocyclic Peptides in Ligand–Receptor Complexes Based on Advanced Refinement of Bound-State Conformers Open
Macrocyclic peptides are an important modality in drug discovery, but molecular design is limited due to the complexity of their conformational landscape. To better understand conformational propensities, global strain energies were estima…
View article: XGen: Real-Space Fitting of Complex Ligand Conformational Ensembles to X-ray Electron Density Maps
XGen: Real-Space Fitting of Complex Ligand Conformational Ensembles to X-ray Electron Density Maps Open
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. The approach (called "xGen") augments a force field energy calculation with an ele…
View article: CCDC 1952952: Experimental Crystal Structure Determination
CCDC 1952952: Experimental Crystal Structure Determination Open
View article: CCDC 1952955: Experimental Crystal Structure Determination
CCDC 1952955: Experimental Crystal Structure Determination Open
View article: CCDC 1952954: Experimental Crystal Structure Determination
CCDC 1952954: Experimental Crystal Structure Determination Open
View article: CCDC 1952953: Experimental Crystal Structure Determination
CCDC 1952953: Experimental Crystal Structure Determination Open
View article: Connecting remote C–H bond functionalization and decarboxylative coupling using simple amines
Connecting remote C–H bond functionalization and decarboxylative coupling using simple amines Open
View article: Isothiourea‐Catalyzed Atropselective Acylation of Biaryl Phenols via Sequential Desymmetrization/Kinetic Resolution
Isothiourea‐Catalyzed Atropselective Acylation of Biaryl Phenols via Sequential Desymmetrization/Kinetic Resolution Open
Axially chiral phenols are attractive targets in organic synthesis. This motif is central to many natural products and widely used as precursors to, or directly, as chiral ligands and catalysts. Despite their utility few simple catalytic m…
View article: 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
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 Open
A new model for the cooperative catalytic oxa-Pictet–Spengler reaction is disclosed. Supporting spectroscopic, kinetic, and computational quantum mechanics studies permit the rationalization of the reaction's observed enantioselectivity.
View article: Carbene‐Catalyzed Enantioselective Decarboxylative Annulations to Access Dihydrobenzoxazinones and Quinolones
Carbene‐Catalyzed Enantioselective Decarboxylative Annulations to Access Dihydrobenzoxazinones and Quinolones Open
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 explored. This process requires no stoichiometric additives in contrast with c…
View article: CCDC 1886144: Experimental Crystal Structure Determination
CCDC 1886144: Experimental Crystal Structure Determination Open
View article: Catalytic enantioselective synthesis of perfluoroalkyl-substituted β-lactones <i>via</i> a concerted asynchronous [2 + 2] cycloaddition: a synthetic and computational study
Catalytic enantioselective synthesis of perfluoroalkyl-substituted β-lactones <i>via</i> a concerted asynchronous [2 + 2] cycloaddition: a synthetic and computational study Open
A study into the Lewis base-catalysed enantioselective synthesis of polyfluorinated β-lactones.
View article: CCDC 1886143: Experimental Crystal Structure Determination
CCDC 1886143: Experimental Crystal Structure Determination Open
View article: CCDC 1876027: Experimental Crystal Structure Determination
CCDC 1876027: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1888653: Experimental Crystal Structure Determination
CCDC 1888653: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1886142: Experimental Crystal Structure Determination
CCDC 1886142: Experimental Crystal Structure Determination Open
View article: CCDC 1875416: Experimental Crystal Structure Determination
CCDC 1875416: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1875415: Experimental Crystal Structure Determination
CCDC 1875415: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1875413: Experimental Crystal Structure Determination
CCDC 1875413: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1875414: Experimental Crystal Structure Determination
CCDC 1875414: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Computational and Experimental Evidence of Emergent Equilibrium Isotope Effects in Anion Receptor Complexes
Computational and Experimental Evidence of Emergent Equilibrium Isotope Effects in Anion Receptor Complexes Open
The measurement of a deuterium equilibrium isotope effect (EIE) for the aryl CH···Cl- interaction of anion receptor 1H/1D is reported. Computations corroborate the results of solution measurements for a small, normal EIE in the …
View article: Catalytic Enantioselective [2,3]-Rearrangements of Allylic Ammonium Ylides: A Mechanistic and Computational Study
Catalytic Enantioselective [2,3]-Rearrangements of Allylic Ammonium Ylides: A Mechanistic and Computational Study Open
A mechanistic study of the isothiourea-catalyzed enantioselective [2,3]-rearrangement of allylic ammonium ylides is described. Reaction kinetic analyses using 19F NMR and density functional theory computations have elucidated a …