Celine NieuwlandVrije Universiteit Amsterdam | VU · Department of Chemistry and Pharmaceutical Sciences
Celine Nieuwland
Doctor of Philosophy
Postdoctoral researcher in Theoretical Chemistry at Vrije Universiteit Amsterdam
About
21
Publications
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Introduction
Postdoctoral researcher in Theoretical Chemistry at Vrije Universiteit Amsterdam. My research focusses on the understanding the bonding mechanisms in (bio)supramolecular systems, varying from DNA assemblies to metal complexes.
Additional affiliations
Education
September 2017 - July 2019
September 2017 - July 2019
Publications
Publications (21)
We have quantum chemically analyzed the influence of nucleotide composition and sequence (that is, order) on the stability of double-stranded B-DNA triplets in aqueous solution. To this end, we have investigated the structure and bonding of all 32 possible DNA duplexes with Watson–Crick base pairing, using dispersion-corrected DFT at the BLYP-D3(BJ...
The amino groups of thio‐ and selenoamides can act as stronger hydrogen‐bond donors than of carboxamides, despite the lower electronegativity of S and Se. This phenomenon has been experimentally explored, particularly in organocatalysis, but a sound electronic explanation is lacking. Our quantum chemical investigations show that the NH2 groups in t...
The symmetry-decomposed Voronoi deformation density (VDD) charge analysis is an insightful and robust computational tool to aid the understanding of chemical bonding throughout all fields of chemistry. This method quantifies the atomic charge flow associated with chemical-bond formation and enables decomposition of this charge flow into contributio...
Non-frontier atom exchanges in hydrogen-bonded aromatic dimers can induce significant interaction energy changes (up to 6.5 kcal mol-1). Our quantum-chemical analyses reveal that the relative hydrogen-bond strengths of N-edited guanine-cytosine base pair isosteres, which cannot be explained from the frontier atoms, follow from the charge accumulati...
Opposite to what one might expect, we find that the C=X group can become effectively more, not less, electronegative when the Pauling electronegativity of atom X decreases down Groups 16, 15, and 14 of the Periodic Table. Our quantum‐chemical analyses, show that, and why, this phenomenon is a direct consequence of the increasing size of atom X down...
Back cover showcasing research from the group of Professor
Célia Fonseca Guerra at the Vrije Universiteit Amsterdam,
The Netherlands The Fonseca Guerra Group studies the nature and
strength of weak chemical interactions in biological
and supramolecular self-assembled systems through
state-of-the-art quantum-chemical methods and analyses.
This work...
Exchanging oxygen in the functional group C=O (i. e., carbonyl) for the less electronegative Group 16 elements, sulfur or selenium, unexpectedly enhances the electronegativity of the C=X group in π‐conjugated molecules and reduces the molecular π HOMO–LUMO energy gap. Quantum‐chemical analyses revealed that the steric size of the chalcogen atom X i...
Our quantum chemical analyses elucidated how the replacement of O in the amide bonds of benzene‐1,3‐5‐tricarboxamides (OBTAs) with the larger chalcogens S and Se enhances the intermolecular interactions and thereby the stability of the obtained hydrogen‐bonded supramolecular polymers due to two unexpected reasons: i) the SBTA and SeBTA monomers hav...
G-quadruplexes are biologically occurring non-canonical nucleic acid structures that self-assemble by forming stacks of successive quartets of guanine bases (the G-quartet), stabilized by hydrogen bonds, base stacking, and metal cation coordination. G-quadruplexes are detectable in human cells and are involved in several vital cellular processes at...
“Our newly developed theory for quantitative prediction of the amide hydrogen‐bond‐donor capability by means of the energy of the π*C=X level has the potential to contribute to the development of novel and improved hydrogen‐bond‐donor organocatalysts and hydrogen‐bonded supramolecular materials.” This and more about the story behind the front cover...
Thioamides and selenoamides are better hydrogen‐bond donors than carboxamides because their amino groups are more positively charged. Quantum chemical analyses reveal that this counterintuitive phenomenon, which cannot be explained by the electronegativity, originates from the larger electronic density flow from the nitrogen lone pair of the NH2 gr...
It has been experimentally observed that water–ice-embedded polycyclic aromatic hydrocarbons (PAHs) form radical cations when exposed to vacuum UV irradiation, whereas ammonia-embedded PAHs lead to the formation of radical anions. In this study, we explain this phenomenon by investigating the fundamental electronic differences between water and amm...
Invited for this month's cover are the groups of Célia Fonseca Guerra at the Vrije Universiteit Amsterdam and Leiden University, Giampaolo Barone from the Università degli Studi di Palermo, and F. Matthias Bickelhaupt at Vrije Universiteit Amsterdam and Radboud University Nijmegen. The cover picture shows the four primary interaction components (hy...
The front cover provided by the TheoCheM group from Vrije Universiteit Amsterdam shows the four primary interaction components (hydrogen bonding, cross-terms, base stacking, and solvation) that determine the stability of B-DNA duplexes. Quantum chemical analyses identify an interplay between the stabilizing hydrogen bonds between nucleotides that d...
“In their contribution, Fonseca Guerra, Hamlin, and co‐workers report a unified framework to understand G‐quadruplex cation binding and demonstrate the importance of the covalent interactions…” This and more about the story behind the front cover can be found in the Article at 10.1002/cphc.202100529. image
The Front Cover shows that guanine quadruplexes have a stronger binding affinity for divalent cations than monovalent cations. More information can be found in the Article by Trevor A. Hamlin, Célia Fonseca Guerra and co‐workers.
The formation of guanine quadruplexes (GQ) in DNA is crucial in telomere homeostasis and regulation of gene expression. Pollution metals can interfere with these DNA superstructures upon coordination. In this work, we study the affinity of the internal GQ channel site towards alkaline earth metal (Mg²⁺, Ca²⁺, Sr²⁺, and Ba²⁺), and (post‐)transition...
The design of molecular-level communication tools engages the field of nanobiotechnology. In this issue of Chem, Clayden and co-workers report a novel mechanism of spatial molecular communication through a single strand of hydrogen-bonded oligomers. These “minimalistic” polarity switches distinguish themselves from conventional strategies by not em...
To gain better understanding of the stabilizing interactions between metal ions and DNA quadruplexes, dispersion-corrected density functional theory (DFT-D) based calculations were performed on double-, triple- and four-layer guanine tetrads interacting with alkali metal cations. All computations were performed in aqueous solution that mimics artif...
Herein, the effect of the alkali cation (Li⁺, Na⁺, K⁺, and Cs⁺) in alkaline electrolytes with and without Fe impurities is investigated for enhancing the activity of nickel oxyhydroxide (NiOOH) for the oxygen evolution reaction (OER). Cyclic voltammograms show that Fe impurities have a significant catalytic effect on OER activity; however, both und...
In Übereinstimmung mit einem Modell für die pH‐Abhängigkeit der NiOOH‐Aktivität der Sauerstoffentwicklungsreaktion (OER) wird ein intrinsischer Kationeneffekt auf die OER‐Aktivität von Fe‐freien Ni‐Oxyhydroxid‐Katalysatoren identifiziert. Dieser Kationeneffekt bietet eine Erklärung für die Aktivierung von Ni(Fe)OOH‐Katalysatoren mit Elektrolytkatio...