Concept
Pyrimidine dimer
Related publications (50)
Physics-Inspired Equivariant Descriptors of Nonbonded Interactions
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One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size scaling, this systematically neglects long-range (LR) effects such as electrost ...
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Ursula Röthlisberger, Ivano Tavernelli, Polydefkis Diamantis
To assess the effect of an 8-oxoguanine (8OG) defect base on the vertical ionization energies (VIEs) and electron affinities (VEAs) of DNA, density functional theory calculations were carried out for native and defect DNA bases and nucleotides, as well as ...
2019