Mass spectrometry of nucleic acid noncovalent complexes

E Largy, A Konig, A Ghosh, D Ghosh… - Chemical …, 2021 - ACS Publications
Nucleic acids have been among the first targets for antitumor drugs and antibiotics. With the
unveiling of new biological roles in regulation of gene expression, specific DNA and RNA …

Gelation behavior and mechanism of alginate with calcium: Dependence on monovalent counterions

C Hu, W Lu, C Sun, Y Zhao, Y Zhang, Y Fang - Carbohydrate Polymers, 2022 - Elsevier
The present work investigates the calcium-induced gelation behavior and gel properties of
alginate samples of lithium-, sodium-, and potassium-forms. It was found that the effect of the …

A review on the recent advances of interaction studies of anticancer metal-based drugs with therapeutic targets, DNA and RNAs

HY Khan, MF Ansari, S Tabassum, F Arjmand - Drug Discovery Today, 2024 - Elsevier
Metal-based drugs hold promise as potent anticancer agents owing to their unique
interactions with cellular targets. This review discusses recent advances in our …

Hydrogen bonding in natural and unnatural base pairs—a local vibrational mode study

N Beiranvand, M Freindorf, E Kraka - Molecules, 2021 - mdpi.com
In this work hydrogen bonding in a diverse set of 36 unnatural and the three natural Watson
Crick base pairs adenine (A)–thymine (T), adenine (A)–uracil (U) and guanine (G)–cytosine …

A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies

SP Veccham, J Lee, Y Mao, PR Horn… - Physical Chemistry …, 2021 - pubs.rsc.org
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals
(ALMOs) decomposes the interaction energy between molecules into physically …

Exploring the influence of metal cations on individual hydrogen bonds in W atson–C rick guanine–cytosine DNA base pair: An interacting quantum atoms analysis

F Pakzad, K Eskandari - Journal of Computational Chemistry, 2024 - Wiley Online Library
This study delves into the nature of individual hydrogen bonds and the relationship between
metal cations and hydrogen bonding in the Watson–Crick guanine–cytosine (GC) base pair …

Aromaticity of nucleic acid bases

H Szatylowicz, OA Stasyuk, M Solà… - Wiley Interdisciplinary …, 2021 - Wiley Online Library
Abstract 3D shape and the resulting physicochemical properties of double‐helical DNA/RNA
structures are determined not only by individual nucleobases, but also by their additive …

Generation of an accurate CCSD (T)/CBS data set and assessment of DFT methods for the binding strengths of group I metal–nucleic acid complexes

BTA Boychuk, SP Meyer, SD Wetmore - Frontiers in Chemistry, 2023 - frontiersin.org
Accurate information about interactions between group I metals and nucleic acids is
required to understand the roles these metals play in basic cellular functions, disease …

Assessment of the Accuracy of DFT-Predicted Li+–Nucleic Acid Binding Energies

BTA Boychuk, YE Rebecca Jeong… - Journal of Chemical …, 2021 - ACS Publications
Understanding how lithium interacts with complex biosystems is crucial for uncovering the
roles of this alkali metal in biology and designing extraction techniques for battery …

Intermolecular hydrogen bonding in DNA base pairs interacting with different numbers of bare and hydrated Li+: NBO, QTAIM, and computational spectroscopic …

H Farrokhpour, N Mokhtari - Spectrochimica Acta Part A: Molecular and …, 2024 - Elsevier
In this study, the effect of different numbers of Li+ interacting with various sites of DNA base
pairs (adenine–thymine (AT) and cytosine-guanine (GC)) on the base pair structures, the …