… Therefore, besides the empirical potential methods, ab initio quantum chemical calculations
have been used in studies of interactions between cations and fragments of biopolymers (5, …

… on DNA base pairing. The main aim was to characterize a wide variety of H-bonded DNA base
pairs (we studied 30 DNA base … Geometries of these base pairs were optimized using the …

… High-order quantum chemistry is applied to hydrogen-bonded natural DNA nucleobase
pairs [adenine:thymine (A:T) and guanine:cytosine (G:C)] and non-natural Hachimoji …

… of nanowires on the basis of DNA. In Section 5 we consider a possibility for creating
nanobiochips using unique conducting properties of DNA. In Section 6 we discuss DNA-based …

… DNA oligomer as a test case. Hence, we calculated optimized electronic structures of the
DNA-7mer of ATGTAGC using the basis … HOMO/LUMO gap (quantum mechanically) and more …

… Thus, in order to make full correlation between the conformation of base pairs in B-DNA and
in the isolated complex used in model quantum chemistry calculations, the explicit definition …

… that terminal base-pair fraying/breathing for B-DNA is significantly reduced in Tumuc1
compared to OL15 and bsc1 (2.0 vs 38/25%). Considering the Rmsd for the entire DNA molecule, …

… Quantum chemical parameters of organic compounds are obtained from calculations,
such as the energy of the highest occupied molecular orbital, E HOMO , energy of the lowest …

… , and metal ion-base coordination). Using simple molecular models, we apply a large arsenal
of current state-of-the-art quantum chemical techniques including Bader's QTAIM theory, …

… ‘first-principles’ quantum chemistry in biochemical and … quantum chemistry is illustrated in
a brief examination of computational studies on neurotransmitters, helical peptides, and DNA …