Cargando…

Surprising Conformers of the Biologically Important A·T DNA Base Pairs: QM/QTAIM Proofs

For the first time novel high-energy conformers–A·T(w(WC)) (5.36), A·T(w(rWC)) (5.97), A·T(w(H)) (5.78), and A·T(w(rH)) (ΔG = 5.82 kcal·mol(−1)) (See Graphical Abstract) were revealed for each of the four biologically important A·T DNA base pairs – Watson-Crick A·T(WC), reverse Watson-Crick A·T(rWC)...

Descripción completa

Detalles Bibliográficos
Autores principales:	Brovarets', Ol'ha O., Tsiupa, Kostiantyn S., Hovorun, Dmytro M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5835050/ https://www.ncbi.nlm.nih.gov/pubmed/29536003 http://dx.doi.org/10.3389/fchem.2018.00008

Ejemplares similares

Unexpected Routes of the Mutagenic Tautomerization of the T Nucleobase in the Classical A·T DNA Base Pairs: A QM/QTAIM Comprehensive View
por: Brovarets', Ol'ha O., et al.
Publicado: (2018)

The A·T(rWC)/A·T(H)/A·T(rH) ↔ A·T*(rw(WC))/A·T*(w(H))/A·T*(rw(H)) mutagenic tautomerization via sequential proton transfer: a QM/QTAIM study
por: Brovarets', Ol'ha O., et al.
Publicado: (2018)

Novel pathway for mutagenic tautomerization of classical А∙Т DNA base pairs via sequential proton transfer through quasi-orthogonal transition states: A QM/QTAIM investigation
por: Brovarets’, Ol’ha O., et al.
Publicado: (2018)

Novel mechanisms of the conformational transformations of the biologically important G·C nucleobase pairs in Watson–Crick, Hoogsteen and wobble configurations via the mutual rotations of the bases around the intermolecular H-bonds: a QM/QTAIM study
por: Brovarets', Ol'ha O., et al.
Publicado: (2021)

Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms
por: Brovarets’, Ol’ha O., et al.
Publicado: (2018)

Novel Tautomerisation Mechanisms of the Biologically Important Conformers of the Reverse Löwdin, Hoogsteen, and Reverse Hoogsteen G(*)·C(*) DNA Base Pairs via Proton Transfer: A Quantum-Mechanical Survey
por: Brovarets', Ol'ha O., et al.
Publicado: (2019)

Intramolecular tautomerization of the quercetin molecule due to the proton transfer: QM computational study
por: Brovarets’, Ol’ha O., et al.
Publicado: (2019)

A Quantum-Mechanical Looking Behind the Scene of the Classic G·C Nucleobase Pairs Tautomerization
por: Brovarets', Ol'ha O., et al.
Publicado: (2020)

Mannich bases of hydroxycoumarins: synthesis, DFT/QTAIM computational study and assessment of biological activity
por: Durand-Niconoff, J. Sergio, et al.
Publicado: (2021)

QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase
por: Prejanò, Mario, et al.
Publicado: (2018)

Intrinsic dynamic and static nature of each HB in the multi-HBs between nucleobase pairs and its behavior, elucidated with QTAIM dual functional analysis and QC calculations
por: Nakanishi, Waro, et al.
Publicado: (2020)

The nature of the chemical bond in oxyanionic crystals based on QTAIM topological analysis of electron densities
por: Korabel'nikov, Dmitry V., et al.
Publicado: (2019)

Conceptual DFT, QTAIM, and Molecular Docking Approaches to Characterize the T-Type Calcium Channel Blocker Anandamide
por: Rangel-Galván, Maricruz, et al.
Publicado: (2022)

Nature of intramolecular O–H⋯π interactions as elucidated by QTAIM dual functional analysis with QC calculations
por: Hayashi, Satoko, et al.
Publicado: (2019)

Can Nucleobase Pairs Offer a Possibility of a Direct 3D Self-assembly?
por: Glushenkov, Andrey N., et al.
Publicado: (2016)

On the Difference Between Additive and Subtractive QM/MM Calculations
por: Cao, Lili, et al.
Publicado: (2018)

A theoretical study of allopurinol drug sensing by carbon and boron nitride nanostructures: DFT, QTAIM, RDG, NBO and PCM insights
por: Miah, Md. Helal, et al.
Publicado: (2021)

Weak noncovalent interactions in two positional isomers of acrylonitrile derivatives: inputs from PIXEL energy, Hirshfeld surface and QTAIM analyses
por: Percino, M. Judith, et al.
Publicado: (2023)

CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach
por: Del Galdo, Sara, et al.
Publicado: (2020)

Ga(+)-catalyzed hydrosilylation? About the surprising system Ga(+)/HSiR(3)/olefin, proof of oxidation with subvalent Ga(+) and silylium catalysis with perfluoroalkoxyaluminate anions
por: Barthélemy, Antoine, et al.
Publicado: (2021)

Total synthesis of a key series of vinblastines modified at C4 that define the importance and surprising trends in activity
por: Yang, Shouliang, et al.
Publicado: (2017)

The importance of surprising findings in psychology
por: Trafimow, David
Publicado: (2013)

Tuning of dye optical properties by environmental effects: a QM/MM and experimental study
por: Del Frate, Gianluca, et al.
Publicado: (2016)

Modeling Chemical Reactions by QM/MM Calculations: The Case of the Tautomerization in Fireflies Bioluminescent Systems
por: Berraud-Pache, Romain, et al.
Publicado: (2018)

Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes
por: Jin, Xinsheng, et al.
Publicado: (2018)

Mechanism of covalent binding of ibrutinib to Bruton's tyrosine kinase revealed by QM/MM calculations
por: Voice, Angus T., et al.
Publicado: (2021)

QM calculations predict the energetics and infrared spectra of transient glutamine isomers in LOV photoreceptors
por: Andrikopoulos, Prokopis C., et al.
Publicado: (2021)

The Cis-Effect Explained Using Next-Generation QTAIM
por: Peng, Yuting, et al.
Publicado: (2022)

Microscopic basis for kinetic gating in cytochrome c oxidase: insights from QM/MM analysis
por: Goyal, Puja, et al.
Publicado: (2015)

QM/MM Investigation of the Role of a Second Coordination Shell Arginine in [NiFe]-Hydrogenases
por: Escorcia, Andrés M., et al.
Publicado: (2018)

Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability
por: Nishide, Taro, et al.
Publicado: (2018)

Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability
por: Nishide, Taro, et al.
Publicado: (2018)

QTAIM analysis dataset for non-covalent interactions in furan clusters
por: Malloum, Alhadji, et al.
Publicado: (2021)

Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code
por: Marcolongo, Juan P., et al.
Publicado: (2018)

QM/MM simulations identify the determinants of catalytic activity differences between type II dehydroquinase enzymes
por: Lence, Emilio, et al.
Publicado: (2018)

The Binding Mode of the Sonic Hedgehog Inhibitor Robotnikinin, a Combined Docking and QM/MM MD Study
por: Hitzenberger, Manuel, et al.
Publicado: (2017)

QM/MM studies on luminescence mechanism of dinuclear copper iodide complexes with thermally activated delayed fluorescence
por: Wang, Qian, et al.
Publicado: (2019)

Thermal site energy fluctuations in photosystem I: new insights from MD/QM/MM calculations
por: Reiter, Sebastian, et al.
Publicado: (2023)

Behaviour of the XH-*-π and YX-*-π interactions (X, Y = F, Cl, Br and I) in the coronene π-system, as elucidated by QTAIM dual functional analysis with QC calculations
por: Hayashi, Satoko, et al.
Publicado: (2018)

Quantitative assessment of the nature of noncovalent interactions in N-substituted-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amines: insights from crystallographic and QTAIM analysis
por: El-Emam, Ali A., et al.
Publicado: (2020)

Cannot write session to /tmp/vufind_sessions/sess_pla5cden1rgc6toa6380n8crqa