Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization

Literature Information

Publication Date 2010-08-11
DOI 10.1039/C001481H
Impact Factor 3.676
Authors

Emiliano Stendardo, Alfonso Pedone, Paola Cimino, Maria Cristina Menziani, Orlando Crescenzi, Vincenzo Barone


View Original

Abstract

The popular AMBER force-field has been extended to provide an accurate description of large and flexible nitroxide free-radicals in condensed phases. New atom types have been included, and relevant parameters have been fitted based on geometries, vibrational frequencies and potential energy surfaces computed at the DFT level for several different classes of nitroxides, both in vacuo and in different solvents. The resulting computational tool is capable of providing reliable structures, vibrational frequencies, relative energies and spectroscopic observables for large and flexible nitroxide systems, including those typically used as spin labels. The modified force field has been employed in the context of an integrated approach, based on classical molecular dynamics and discrete–continuum solvent models, for the investigation of environmental and short-time dynamic effects on the hyperfine and gyromagnetic tensors of PROXYL, TEMPO and INDCO spin probes. The computed magnetic parameters are in very good agreement with the available experimental values, and the procedure allows for an unbiased evaluation of the role of different effects in tuning the overall EPR observables.

Related Literature

Efficient solid-phase synthesis of fullero-peptides using Merrifield strategy

Alberto Bianco

2005-05-24 Communication

DOI: 10.1039/B504659A

Coordination polymers formed in solution and in solvent-free environment. Structural transformation due to interstitial solvent removal revealed by X-ray powder diffraction

Evgeny V. Dikarev, Bo Li, Vladimir V. Chernyshev, Roman V. Shpanchenko, Marina A. Petrukhina

2005-05-27 Communication

DOI: 10.1039/B503748D

Synthesis and cellular uptake of cell delivering PNA–peptide conjugates

Juan J. Díaz-Mochón, Laurent Bialy, Jon Watson, Rosario M. Sánchez-Martín, Mark Bradley

2005-06-01 Communication

DOI: 10.1039/B503777H

Persistent interactions between hydroxylated nanoballs and atactic poly(2-hydroxyethyl methacrylate) (PHEMA)

Kadine Mohomed, Heba Abourahma, Michael J. Zaworotko, Julie P. Harmon

2005-05-27 Communication

DOI: 10.1039/B503028E

A total synthesis of (±)-α-cyclopiazonic acid using a cationic cascade

Charlotte M. Haskins, David W. Knight

2005-05-18 Communication

DOI: 10.1039/B417625C

Processable stabilizer-free polyaniline nanofiber aqueous colloids

Dan Li, Richard B. Kaner

2005-05-25 Communication

DOI: 10.1039/B504020E

Fluorescence probes for thiol-containing amino acids and peptides in aqueous solution

Hongxiang Li, Wenping Hu, Daoben Zhu

2005-05-24 Communication

DOI: 10.1039/B503772G

Reversible ferromagnetic–antiferromagnetic transformation upon dehydration–hydration of the nanoporous coordination framework, [Co3(OH)2(C4O4)2]·3H2O

Mohamedally Kurmoo, Hitoshi Kumagai, Karena W. Chapman, Cameron J. Kepert

2005-04-21 Communication

DOI: 10.1039/B500614G

A very sensitive high-resolution NMR method for quadrupolar nuclei: SPAM-DQF-STMAS

Jean-Paul Amoureux, Alexandrine Flambard, Laurent Delevoye, Lionel Montagne

2005-06-09 Communication

DOI: 10.1039/B502840J

Highly regioselective and diastereoselective epoxidation of allylic amines with Oxone

Varinder K. Aggarwal, Guang Yu Fang

2005-06-09 Communication

DOI: 10.1039/B503516C

You might also like

Compound Q&A

How should 2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) be stored?

2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) should be stored in ...

615-45-22-Methylbenzene-1,4-...
Compound Q&A

Is (1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide (CAS: 132747-20-7) safe?

(1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide is generally considered sa...

132747-20-7(1S,4S)-2,5-Diazabic...
Compound Q&A

What industries use (6-Chloropyridazin-3-YL)methanamine (CAS: 871826-15-2)?

(6-Chloropyridazin-3-YL)methanamine finds applications in the pharmaceutical ind...

871826-15-2(6-Chloropyridazin-3...
Compound Q&A

What are the main uses of 2-Fluoro-3-methylphenol (CAS: 77772-72-6)?

2-Fluoro-3-methylphenol is primarily used in the synthesis of pharmaceuticals, p...

77772-72-62-Fluoro-3-methylphe...
Compound Q&A

What precautions should be taken when handling 3-Methoxy-4-nitrobenzonitrile (CAS: 177476-75-4)?

When handling 3-Methoxy-4-nitrobenzonitrile, it is important to wear appropriate...

177476-75-43-Methoxy-4-nitroben...
Compound Q&A

What precautions should be taken when handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4)?

When handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4), it is ...

211949-57-4[1,3]Oxazolo[4,5-b]p...
Compound Q&A

What regulatory guidelines apply to 4-Ethynylbenzamide (CAS: 90347-86-7)?

4-Ethynylbenzamide (CAS: 90347-86-7) falls under various regulatory guidelines i...

90347-86-74-Ethynylbenzamide
Compound Q&A

What are the main uses of 3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone (CAS: 186822-57-1)?

3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone is primarily used as an intermediat...

186822-57-13-(2-Ethylphenyl)-2-...
Compound Q&A

What is (2-Fluoro-6-methoxyphenyl)acetic acid (CAS: 500912-19-6)?

(2-Fluoro-6-methoxyphenyl)acetic acid, also known as 4-fluoro-3-methoxybenzoic a...

500912-19-6(2-Fluoro-6-methoxyp...
Compound Q&A

What is the market or research trend for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9)?

Market trends for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9) indicat...

102196-18-92-[4-(Hydroxymethyl)...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.