Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution-Reference-Cited by-同舟云学术

Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution

Published:2013-07-15 Issue:8 Volume:9 Page:3626-3636
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Hermosilla Laura¹,Prampolini Giacomo²,Calle Paloma¹,García de la Vega José Manuel¹,Brancato Giuseppe³,Barone Vincenzo³

Affiliation:

1. Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049 Madrid, Spain

2. Istituto per i Processi Chimico-Fisici, Consiglio Nazionale delle Ricerche, Area della Ricerca, via Moruzzi 1, I-56124 Pisa, Italy

3. Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct4003256

Reference93 articles.

1. Characterization of the Walker A Motif of MsbA Using Site-Directed Spin Labeling Electron Paramagnetic Resonance Spectroscopy

2. Magnetic properties of nitroxide multiradicals

3. Spin Trapping: ESR parameters of spin adducts 1474 1528V

4. Micellar aggregation of sulfonate surfactants studied by electron paramagnetic resonance of a cationic nitroxide: an experimental and computational approach

Cited by 6 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. Protection against ulcerative colitis and colorectal cancer by evodiamine via anti‑inflammatory effects;Molecular Medicine Reports;2022-03-29

2. Performance of DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals;Journal of Molecular Modeling;2019-03-11

3. A DFT investigation exploring the influence of lone electron pair on hyperfine structures of N-centered radicals;Chemical Physics;2019-01

4. DFT calculation of isotropic hyperfine coupling constants of spin adducts of 5,5-dimethyl-1-pyrroline-N-oxide in benzene and water;Computational and Theoretical Chemistry;2017-03

5. Investigating the dynamic nature of the ABC transporters: ABCB1 and MsbA as examples for the potential synergies of MD theory and EPR applications;Biochemical Society Transactions;2015-10-01