Systematic quantum chemical study of DNA‐base tautomers
M Piacenza, S Grimme - Journal of Computational Chemistry, 2004 - Wiley Online Library
The relative energies of the energetically low‐lying tautomers of pyridone, cytosine, uracil,
thymine, guanine, and iso‐cytosine are studied by a variety of different quantum chemical …
thymine, guanine, and iso‐cytosine are studied by a variety of different quantum chemical …
Hydrogen Bonding and Stacking of DNA Bases: A Review of Quantum-chemical ab initio Studies
J Šponer, J Leszczynski, P Hobza - Journal of Biomolecular …, 1996 - Taylor & Francis
Ab initio quantum-chemical calculations with inclusion of electron correlation made since
1994 (such reliable calculations were not feasible before) significantly modified our view on …
1994 (such reliable calculations were not feasible before) significantly modified our view on …
Molecular interactions of nucleic acid bases. A review of quantum-chemical studies
J Šponer, P Hobza - Collection of Czechoslovak chemical …, 2003 - cccc.uochb.cas.cz
… Ab initio quantum-chemical calculations with inclusion of electron correlation significantly
contributed to our understanding of molecular interactions of DNA and RNA bases. Some of …
contributed to our understanding of molecular interactions of DNA and RNA bases. Some of …
Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study
J Sponer, HA Gabb, J Leszczynski, P Hobza - Biophysical journal, 1997 - cell.com
… calculations and evaluate the base-stacking energies in 10 canonical B-DNA base-pair
and Z-DNA steps, and compare them with stacking evaluated for crystal BDNA geometries. …
and Z-DNA steps, and compare them with stacking evaluated for crystal BDNA geometries. …
Unnatural covalent DNA base pairing: Quantum chemical study
ES Kryachko, MT Nguyen - The Journal of Physical Chemistry A, 2002 - ACS Publications
… retention of the typical DNA base pair configuration may arise due to a neglection of solvent
effects, in particular with an aqueous environment, inherent for the DNA double helix, and …
effects, in particular with an aqueous environment, inherent for the DNA double helix, and …
Nature and magnitude of aromatic base stacking in DNA and RNA: Quantum chemistry, molecular mechanics, and experiment
J Šponer, JE Šponer, A Mládek, P Jurečka… - …, 2013 - Wiley Online Library
… Based on two decades of quantum-chemical (QM) research, we know that base stacking
is … as combination of the three most basic contributions to molecular interactions, namely, …
is … as combination of the three most basic contributions to molecular interactions, namely, …
Nature of base stacking: reference quantum‐chemical stacking energies in ten unique B‐DNA base‐pair steps
J Šponer, P Jurečka, I Marchan… - Chemistry–A …, 2006 - Wiley Online Library
… Here we present CBS(T) stacking energies for all ten unique B-DNA base pair steps. We
evaluate almost 100 individual base–base geometries and thus extending the available …
evaluate almost 100 individual base–base geometries and thus extending the available …
The influence of a sugar-phosphate backbone on the cisplatin-bridged BpB′ models of DNA purine bases. Quantum chemical calculations of Pt (ii) bonding …
M Zeizinger, JV Burda, J Leszczynski - Physical Chemistry Chemical …, 2004 - pubs.rsc.org
… Estimation of stacking interaction is not performed in this study since the geometries of the
DNA bases were changed only marginally in comparison with the previous model without the …
DNA bases were changed only marginally in comparison with the previous model without the …
A quantum chemical study of reactions of DNA bases with sulphur mustard: a chemical warfare agent
… The present study explains the mechanism of alkylation of the DNA bases and shows that
SM +1 would form stable adducts at the endocyclic nitrogen sites of the DNA bases, and at the …
SM +1 would form stable adducts at the endocyclic nitrogen sites of the DNA bases, and at the …
Quantum chemical studies of the structure and stability of N-methylated DNA nucleobase dimers: insights into the mutagenic base pairing of damaged DNA
LR Felske, SAP Lenz, SD Wetmore - … of Physical Chemistry A, 2018 - ACS Publications
… with modified WC binding faces and each canonical DNA base, our data reveal the effects
of nucleobase methylation on the base-pairing potential are highly dependent on the damage …
of nucleobase methylation on the base-pairing potential are highly dependent on the damage …
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