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Effects of molecular dynamics and solvation on the electronic structure of molecular probes (59 views)

Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N

Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.

Abstract
Most spectroscopic parameters are influenced by nuclear dynamics and by the chemical environment. However, proper inclusion of these effects still represents a challenge in computational spectroscopy studies. In many cases, a route coupling satisfactory accuracy with reasonable computational costs consists in the integration of DFT-based methods to compute spectroscopic parameters, with ab initio molecular dynamics simulations to sample from the classical phase space of the system. Here, we discuss the application of this approach in two case studies of remarkable practical interest, namely the simulation of the absorption spectrum of 9-methyladenine, an adenine nucleoside model; and the prediction of electron spin resonance parameters for nitroxyl radicals, the prototypical spin probes. In both cases, the accuracy of the results increases significantly when the subtle interplay of intra-molecular dynamics and solvent effects is introduced. © 2012 Springer-Verlag.

Affiliations ▼
*** IBB - CNR Affiliation

IIT, CRIB Center for Advanced Biomaterials for Healthcare, Italian Institute of Technology, p.le Tecchio 80, 80125 Napoli, Italy

Dipartimento di Chimica Paolo Corradini, Università Federico II di Napoli, Complesso Monte S. Angelo, via Cintia, 80126 Napoli, Italy

Dipartimento di Scienze Farmaceutiche, Università di Salerno, via Ponte don Melillo, 84084 Fisciano, SA, Italy

Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, 80134 Napoli, Italy

Details ▼
Impact factor: 2.233, 5-year impact factor: 3.151

Paper type: Journal Article,

Keywords: Absorption Spectra, Adenine, Dynamics, Electron Density Analysis, Epr Spectra, Nitroxides, Quantum Mechanical Calculations, Solution,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84860332862&partnerID=40&md5=48f2fee8b288c61c9a8ba76e7323e8d5

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* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (66 views)
Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2014 Jun 5; 5(11): 1806-1811.
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1 Records (1 excluding Abstracts and Conferences).
Total impact factor: 7.458 (7.458 excluding Abstracts and Conferences).
Total 5-year impact factor: 7.536 (7.536 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] ABSORPTION AND [btitle, keywords, abstract] SPECTRA AND [btitle, keywords, abstract] ADENINE AND [btitle, keywords, abstract] DYNAMICS AND [btitle, keywords, abstract] ELECTRON AND [btitle, keywords, abstract] DENSITY)) AND NOT [id] = 10620



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