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Issue 37, 2010
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Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization

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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.

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

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Publication details

The article was received on 22 Jan 2010, accepted on 05 Jul 2010 and first published on 11 Aug 2010


Article type: Paper
DOI: 10.1039/C001481H
Citation: Phys. Chem. Chem. Phys., 2010,12, 11697-11709

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

    E. Stendardo, A. Pedone, P. Cimino, M. Cristina Menziani, O. Crescenzi and V. Barone, Phys. Chem. Chem. Phys., 2010, 12, 11697
    DOI: 10.1039/C001481H

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