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The Role of Non-Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane
(Wiley, 2021-07-26)
The role of non-covalent interactions (NCIs) has broadened with the inclusion of new types of interactions and a plethora of weak donor/acceptor partners. This work illustrates the potential of chirped-pulse Fourier transform ...
A Competition between Relative Stability and Binding Energy in Caffeine Phenyl-Glucose Aggregates: Implications in Biological Mechanisms
(MDPI, 2023-02-23)
Hydrogen bonds and stacking interactions are pivotal in biological mechanisms, although their proper characterisation within a molecular complex remains a difficult task. We used quantum mechanical calculations to characterise ...
Competition between stacked and hydrogen bonded structures of cytosine aggregates
(RSC, 2017)
The four bases of DNA constitute what is known as the “alphabet of life”. Their combination of proton-donor and acceptor groups and aromatic rings allows them to form stacking structures and at the same time establish ...
Exploring Caffeine–Phenol Interactions by the Inseparable Duet of Experimental and Theoretical Data
(Wiley, 2019-11)
Intermolecular interactions are difficult to model, especially in systems formed by multiple interactions. Such is the case of caffeine–phenol. Structural data has been extracted by using mass-resolved excitation spectroscopy ...
High conductance values in pi-folded molecular junctions
(Nature Publishing, 2017-05-18)
Folding processes play a crucial role in the development of function in biomacromolecules. Recreating this feature on synthetic systems would not only allow understanding and reproducing biological functions but also ...
Modeling the tyrosine–sugar interactions in supersonic expansions: glucopyranose–phenol clusters
(RSC, 2016-03-14)
Sugars are fundamental building blocks for living organisms and their interaction with proteins plays a central
role in fundamental biological processes, such as energy storage and production, post-transductional
modifications ...
The Six Isomers of the Cyclohexanol Dimer: A Delicate Test for Dispersion Models
(Wiley, 2020)
The cyclohexanol homodimer acts as a delicate test model of the role of dispersion forces in intermolecular association. Whereas phenol produces a single dimer, the suppression of π interactions and the larger conformational ...
Sugar–peptidic bond interactions: spectroscopic characterization of a model system
(2017-04-11)
Sugars are small carbohydrates which perform numerous roles in living
organisms such as storage of energy or as structural components. Modifications of specific sites
within the glycan chain can modulate a carbohydrate’s ...
Water Sculpts the Distinctive Shapes and Dynamics of the Tumor-Associated Carbohydrate Tn Antigens: Implications for Their Molecular Recognition
(ACS, 2018-07-13)
The tumor-associated carbohydrate Tn antigens include two variants, αGalNAc-O-Thr and αGalNAc-O-Ser. In solution, they exhibit dissimilar shapes and dynamics and bind differently to the same protein receptor. Here, we ...