The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical study-Reference-Cited by-同舟云学术

The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical study

Published:2017-09-18 Issue:31 Volume:38 Page:2680-2692
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Šebesta Filip¹,Brela Mateusz Z.²,Diaz Silvia³,Miranda Sebastian³,Murray Jane S.⁴,Gutiérrez-Oliva Soledad³,Toro-Labbé Alejandro³,Michalak Artur²^ORCID,Burda Jaroslav V.¹^ORCID

Affiliation:

1. Department of Chemical Physics and Optics, Faculty of Mathematics and Physics; Charles University, Ke Karlovu 3; Prague 112 16 Czech Republic

2. Department of Theoretical Chemistry; Faculty of Chemistry, Jagiellonian University, R. Ingardena 3; Cracow 30-060 Poland

3. Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860, Casilla 306, Correo 22; Santiago Chile

4. Department of Chemistry; University of New Orleans; New Orleans Louisiana 70148

Funder

Grant Agency of Czech Republic

Grant Agency of Charles University

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference72 articles.

1. Interactions of metal ions with nucleotides and nucleic acids and their constituents

2. Structural and Catalytic Roles of Metal Ions in RNA

3. Silver(I)-mediated Hoogsteen-type base pairs

4. Metal ions in non-complementary DNA base pairs: an ab initio study of Cu(I), Ag(I), and Au(I) complexes with the cytosine-adenine base pair

Cited by 4 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Prebiotic Route to Thymine from Formamide—A Combined Experimental–Theoretical Study;Molecules;2021-04-13

2. QM and QM/MM umbrella sampling MD study of the formation of Hg(II)–thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH;Journal of Computational Chemistry;2020-03-24

3. Symmetry-Adapted Perturbation Theory Decomposition of the Reaction Force: Insights into Substituent Effects Involved in Hemiacetal Formation Mechanisms;The Journal of Physical Chemistry A;2019-08-20

4. ETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems;Journal of Molecular Modeling;2017-12-22