Outputs (11)

A facile one step route that introduces functionality to polymer powders for laser sintering (2024)
Journal Article

Laser Sintering (LS) is a type of Additive Manufacturing (AM) exploiting laser processing of polymeric particles to produce 3D objects. Because of its ease of processability and thermo-physical properties, polyamide-12 (PA-12) represents ~95% of the... Read More about A facile one step route that introduces functionality to polymer powders for laser sintering.

Theoretical analysis of divalent cation effects on aptamer recognition of neurotransmitter targets (2023)
Journal Article

Aptamer-based sensing of small molecules such as dopamine and serotonin in the brain, requires characterization of the specific aptamer sequences in solutions mimicking the in vivo environment with physiological ionic concentrations. In particular, d... Read More about Theoretical analysis of divalent cation effects on aptamer recognition of neurotransmitter targets.

Unravelling synergistic effects in bi-metallic catalysts: deceleration of palladium–gold nanoparticle coarsening in the hydrogenation of cinnamaldehyde (2023)
Journal Article

In this work, we demonstrate that the synergistic effect of PdAu nanoparticles (NPs) in hydrogenation reactions is not only related to high activity but also to their stability when compared to Pd mono-metallic NPs. To demonstrate this, a series of m... Read More about Unravelling synergistic effects in bi-metallic catalysts: deceleration of palladium–gold nanoparticle coarsening in the hydrogenation of cinnamaldehyde.

Cysteine-Selective Modification of Peptides and Proteins via Desulfurative C−C Bond Formation (2023)
Journal Article

The site-selective modification of peptides and proteins facilitates the preparation of targeted therapeutic agents and tools to interrogate biochemical pathways. Among the numerous bioconjugation techniques developed to install groups of interest, t... Read More about Cysteine-Selective Modification of Peptides and Proteins via Desulfurative C−C Bond Formation.

Electronic circular dichroism of proteins computed using a diabatisation scheme (2022)
Journal Article

Circular dichroism (CD) spectroscopy is a powerful technique employed to study the structure of biomolecules. More accurate calculation of CD from first principles will aid both computational and experimental studies of protein structure and dynamics... Read More about Electronic circular dichroism of proteins computed using a diabatisation scheme.

Free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4 (2022)
Journal Article

Alchemical free energy perturbation (FEP) theory is widely used nowadays to calculate protein–ligand binding energies, often in support of drug discovery endeavours. We assess the accuracy and sensitivity of absolute FEP binding energies with respect... Read More about Free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4.

Enflurane Additive for Sodium Negative Electrodes (2022)
Journal Article

Development of sodium anodes, both hard carbon (HC) and metallic, is dependent on the discovery of electrolyte formations and additives able to stabilize the interphase and support Na+ transport. Halogen salt additives are known to lower the energy b... Read More about Enflurane Additive for Sodium Negative Electrodes.

Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides (2021)
Journal Article

A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to intense bands in the far-ul... Read More about Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides.

Force Fields for Macromolecular Assemblies Containing Diketopyrrolopyrrole and Thiophene (2020)
Journal Article

Utilizing a force-matching procedure, we parametrize new force fields systematically for large conjugated systems. We model both conjugated polymers and molecular crystals that contain diketopyrrolopyrrole, thiophene, and thieno[3,2-b]thiophene units... Read More about Force Fields for Macromolecular Assemblies Containing Diketopyrrolopyrrole and Thiophene.

Dewar Benzenoids Discovered in Carbon Nanobelts (2020)
Journal Article

© 2020 American Chemical Society. The synthesis of cyclacene nanobelts remains an elusive goal dating back over 60 years. These molecules represent the last unsynthesized building block of carbon nanotubes and may be useful both as seed molecules for... Read More about Dewar Benzenoids Discovered in Carbon Nanobelts.