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Pesquisa : H01.671.579.800 [Categoria DeCS]
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  1 / 21882 MEDLINE  
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[PMID]:29475304
[Au] Autor:Chacón A; Ruiz C
[Ti] Título:Attosecond delay in the molecular photoionization of asymmetric molecules.
[So] Source:Opt Express;26(4):4548-4562, 2018 Feb 19.
[Is] ISSN:1094-4087
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:We report theoretical calculations of the delay in photoemission from CO with particular emphasis on the role of the ultrafast electronic bound dynamics. We study the delays in photoionization in the HOMO and HOMO-1 orbitals of the CO molecule by looking into the stereo Wigner time delay technique. That compares the delay in photoemission from electrons emitted to the left and right to extract structural and dynamical information of the ionization process. For this we apply two techniques: The attosecond streak camera and the time of flight technique. Although they should provide the same results we have found large discrepancies of up to 36 in the case of HOMO, while for the HOMO-1 we obtain the same results with the two techniques. We have found that the large time delays observed in the HOMO orbital with the streaking technique are a consequence of the resonant transition triggered by the streaking field. This resonant transition produces a bound electron wavepacket that modifies the measurements of delay in photoionization. As a result of this observation, our technique allows us to reconstruct the bound wavepacket dynamics induced by the streaking field. By measuring the expected value of the electron momentum along the polarization direction after the streaking field has finished, we can recover the relative phase between the complex amplitudes of the HOMO and LUMO orbitals. These theoretical calculations pave the way for the measurement of ultrafast bound-bound electron transitionsand its crucial role for the delay in photoemission observation.
[Mh] Termos MeSH primário: Monóxido de Carbono/química
Modelos Teóricos
Óptica e Fotônica
Fotoquímica
[Mh] Termos MeSH secundário: Luz
Teoria Quântica
Espalhamento de Radiação
Análise Espectral
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
7U1EE4V452 (Carbon Monoxide)
[Em] Mês de entrada:1803
[Cu] Atualização por classe:180302
[Lr] Data última revisão:
180302
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180225
[St] Status:MEDLINE
[do] DOI:10.1364/OE.26.004548


  2 / 21882 MEDLINE  
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[PMID]:29439230
[Au] Autor:Amo A
[Ad] Endereço:Université de Lille, CNRS, UMR 8523, Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM), F-59000 Lille, France. alberto.amo@univ-lille1.fr.
[Ti] Título:When quantum optics meets topology.
[So] Source:Science;359(6376):638-639, 2018 02 09.
[Is] ISSN:1095-9203
[Cp] País de publicação:United States
[La] Idioma:eng
[Mh] Termos MeSH primário: Óptica e Fotônica
Teoria Quântica
[Pt] Tipo de publicação:JOURNAL ARTICLE; COMMENT
[Em] Mês de entrada:1802
[Cu] Atualização por classe:180227
[Lr] Data última revisão:
180227
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180214
[St] Status:MEDLINE
[do] DOI:10.1126/science.aar7396


  3 / 21882 MEDLINE  
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[PMID]:29410988
[Au] Autor:Ribar A; Huber SE; Smialek MA; Tanzer K; Neustetter M; Schürmann R; Bald I; Denifl S
[Ad] Endereço:Institute for Ion Physics and Applied Physics and Center of Molecular Biosciences Innsbruck, Leopold Franzens University of Innsbruck, Technikerstr. 25, 6020 Innsbruck, Austria. stephan.denifl@uibk.ac.at.
[Ti] Título:Hydroperoxyl radical and formic acid formation from common DNA stabilizers upon low energy electron attachment.
[So] Source:Phys Chem Chem Phys;20(8):5578-5585, 2018 Feb 21.
[Is] ISSN:1463-9084
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:2-Amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) and ethylenediaminetetraacetic acid (EDTA) are key components of biological buffers and are frequently used as DNA stabilizers in irradiation studies. Such surface or liquid phase studies are done with the aim to understand the fundamental mechanisms of DNA radiation damage and to improve cancer radiotherapy. When ionizing radiation is used, abundant secondary electrons are formed during the irradiation process, which are able to attach to the molecular compounds present on the surface. In the present study we experimentally investigate low energy electron attachment to TRIS and methyliminodiacetic acid (MIDA), an analogue of EDTA, supported by quantum chemical calculations. The most prominent dissociation channel for TRIS is through hydroperoxyl radical formation, whereas the dissociation of MIDA results in the formation of formic and acetic acid. These compounds are well-known to cause DNA modifications, like strand breaks. The present results indicate that buffer compounds may not have an exclusive protecting effect on DNA as suggested previously.
[Mh] Termos MeSH primário: DNA/química
Elétrons
Formiatos/síntese química
Peróxidos/síntese química
Teoria Quântica
[Mh] Termos MeSH secundário: Formiatos/química
Radicais Livres/síntese química
Radicais Livres/química
Conformação de Ácido Nucleico
Peróxidos/química
Termodinâmica
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Formates); 0 (Free Radicals); 0 (Peroxides); 0YIW783RG1 (formic acid); 9007-49-2 (DNA)
[Em] Mês de entrada:1802
[Cu] Atualização por classe:180227
[Lr] Data última revisão:
180227
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180208
[St] Status:MEDLINE
[do] DOI:10.1039/c7cp07697e


  4 / 21882 MEDLINE  
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[PMID]:28452475
[Au] Autor:Ritacco I; Al Assy M; Abd El-Rahman MK; Fahmy SA; Russo N; Shoeib T; Sicilia E
[Ad] Endereço:Department of Chemistry and Chemical Technologies, University of Calabria , Arcavacata di Rende 87036, Italy.
[Ti] Título:Hydrolysis in Acidic Environment and Degradation of Satraplatin: A Joint Experimental and Theoretical Investigation.
[So] Source:Inorg Chem;56(10):6013-6026, 2017 May 15.
[Is] ISSN:1520-510X
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:For the synthesis and selection of active platinum-based anticancer drugs that perform better than cisplatin and its analogues, six-coordinate octahedral Pt(IV) complexes appear to be promising candidates as, being kinetically more inert and more resistant to ligand substitution than four-coordinate Pt(II) centers, they are able to minimize unwanted side reactions with biomolecules prior to DNA binding. Due to their kinetic inertness, Pt(IV) complexes have also been exploited to bypass inconvenient intravenous administration. The most prominent example is satraplatin (Sat.) which is the first platinum antineoplastic agent reported to have oral activity. The present paper deals with a theoretical DFT investigation of the influence that the acidity of the biological environment can have on the activity of satraplatin and analogous octahedral Pt(IV) complexes having two carboxylates as axial ligands. Moreover, here the outcomes of a joint electrospray ionization mass spectrometry and DFT investigation of the fragmentation pathways of the protonated satraplatin are reported. Calculations show that the simulated acidic environment has an important impact on the satraplatin reactivity causing a significant lowering of the barrier that is necessary to overcome for the hydrolysis of the first acetate ligand to occur. Data from electrospray ionization mass spectrometry, H NMR, and potentiometric experiments strongly suggest that the loss of CH COOH from the protonated satraplatin ion [Sat. + H] takes place almost immediately upon dissolution of satraplatin in methanol-water, D O, and water solutions, respectively, at room temperature.
[Mh] Termos MeSH primário: Antineoplásicos/química
Compostos Organoplatínicos/química
Teoria Quântica
[Mh] Termos MeSH secundário: Concentração de Íons de Hidrogênio
Hidrólise
Espectrometria de Massas
Potenciometria
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Antineoplastic Agents); 0 (Organoplatinum Compounds); 8D7B37T28G (satraplatin)
[Em] Mês de entrada:1802
[Cu] Atualização por classe:180227
[Lr] Data última revisão:
180227
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:170429
[St] Status:MEDLINE
[do] DOI:10.1021/acs.inorgchem.7b00945


  5 / 21882 MEDLINE  
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[PMID]:29368769
[Au] Autor:Malý P; Gardiner AT; Cogdell RJ; van Grondelle R; Mancal T
[Ad] Endereço:Department of Biophysics, Faculty of Sciences, Vrije Universiteit Amsterdam, De Boeleaan 1081, 1081HV Amsterdam, The Netherlands. p.maly@vu.nl.
[Ti] Título:Robust light harvesting by a noisy antenna.
[So] Source:Phys Chem Chem Phys;20(6):4360-4372, 2018 Feb 07.
[Is] ISSN:1463-9084
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:Photosynthetic light harvesting can be very efficient in solar energy conversion while taking place in a highly disordered and noisy physiological environment. This efficiency is achieved by the ultrafast speed of the primary photosynthetic processes, which is enabled by a delicate interplay of quantum effects, thermodynamics and environmental noise. The primary processes take place in light-harvesting antennas built from pigments bound to a fluctuating protein scaffold. Here, we employ ultrafast single-molecule spectroscopy to follow fluctuations of the femtosecond energy transfer times in individual LH2 antenna complexes of purple bacteria. By combining single molecule results with ensemble spectroscopy through a unified theoretical description of both, we show how the protein fluctuations alter the excitation energy transfer dynamics. We find that from the thirteen orders of magnitude of possible timescales from picoseconds to minutes, the relevant fluctuations occur predominantly on a biological timescale of seconds, i.e. in the domain of slow protein motion. The measured spectra and dynamics can be explained by the protein modulating pigment excitation energies only. Moreover, we find that the small spread of pigment mean energies allows for excitation delocalization between the coupled pigments to survive. These unique features provide fast energy transport even in the presence of disorder. We conclude that this is the mechanism that enables LH2 to operate as a robust light-harvester, in spite of its intrinsically noisy biological environment.
[Mh] Termos MeSH primário: Complexos de Proteínas Captadores de Luz/química
[Mh] Termos MeSH secundário: Alphaproteobacteria/metabolismo
Transferência de Energia
Complexos de Proteínas Captadores de Luz/metabolismo
Estrutura Quaternária de Proteína
Teoria Quântica
Espectrometria de Fluorescência
Termodinâmica
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Light-Harvesting Protein Complexes)
[Em] Mês de entrada:1802
[Cu] Atualização por classe:180226
[Lr] Data última revisão:
180226
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180126
[St] Status:MEDLINE
[do] DOI:10.1039/c7cp06139k


  6 / 21882 MEDLINE  
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[PMID]:29354835
[Au] Autor:Avilés-Moreno JR; Berden G; Oomens J; Martínez-Haya B
[Ad] Endereço:Department of Physical, Chemical and Natural Systems, Universidad Pablo de Olavide, E-41013 Seville, Spain. bmarhay@upo.es.
[Ti] Título:Guanidinium/ammonium competition and proton transfer in the interaction of the amino acid arginine with the tetracarboxylic 18-crown-6 ionophore.
[So] Source:Phys Chem Chem Phys;20(6):4067-4073, 2018 Feb 07.
[Is] ISSN:1463-9084
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:The recognition of arginine plays a central role in modern proteomics and genomics. Arginine is unique among natural amino acids due to the high basicity of its guanidinium side chain, which sustains specific interactions and proton exchange biochemical processes. The search for suitable macrocyclic ionophores constitutes a promising route towards the development of arginine receptors. This study evaluates the conformational features involved in the binding of free arginine by the polyether macrocycle (18-crown-6)-tetracarboxylic acid. Infrared action vibrational spectroscopy and quantum-chemical computations are combined to characterize the complexes with net charges +1 and +2. The spectrum of the +1 complex can be explained in terms of a configuration predominantly stabilized by a robust bidentate coordination of guanidinium with a carboxylate group formed from the deprotonation of one side group of the crown ether. The released proton is transferred to the amino terminus of arginine, which then coordinates with the crown ether ring. In an alternative type of conformation, partly consistent with experiment, the amino terminus is neutral and the guanidinium group inserts into the crown ether cavity. In the +2 complexes, arginine is always doubly protonated and the most stable conformations are characterized by a tripodal coordination of the ammonium -NH group of arginine with the oxygen atoms of the macrocycle ring, while the interactions of the amino acid with the side carboxylic acid groups of the crown ether acquire a remarkable lesser role.
[Mh] Termos MeSH primário: Compostos de Amônio/química
Arginina/química
Éteres de Coroa/química
Guanidina/química
[Mh] Termos MeSH secundário: Prótons
Teoria Quântica
Espectrofotometria Infravermelho
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Ammonium Compounds); 0 (Crown Ethers); 0 (Protons); 63J177NC5B (18-crown-6); 94ZLA3W45F (Arginine); JU58VJ6Y3B (Guanidine)
[Em] Mês de entrada:1802
[Cu] Atualização por classe:180226
[Lr] Data última revisão:
180226
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180123
[St] Status:MEDLINE
[do] DOI:10.1039/c7cp07975c


  7 / 21882 MEDLINE  
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[PMID]:29349451
[Au] Autor:Habka S; Sohn WY; Vaquero-Vara V; Géléoc M; Tardivel B; Brenner V; Gloaguen E; Mons M
[Ad] Endereço:LIDYL, CEA, CNRS, Université Paris Saclay, CEA Saclay, Bât 522, 91191 Gif-sur-Yvette, France. michel.mons@cea.fr.
[Ti] Título:On the turn-inducing properties of asparagine: the structuring role of the amide side chain, from isolated model peptides to crystallized proteins.
[So] Source:Phys Chem Chem Phys;20(5):3411-3423, 2018 Jan 31.
[Is] ISSN:1463-9084
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:Asparagine (Asn) is a powerful turn-inducer residue, with a large propensity to occupy the second position in the central region of ß-turns of proteins. The present work aims at investigating the role of a local anchoring between the Asn side chain and the main chain in this remarkable property. For this purpose, the H-bonding patterns of an asparagine residue in an isolated protein chain fragment forming a γ- or a ß-turn have been determined using IR/UV double resonance gas phase spectroscopy on laser-desorbed, jet-cooled short models in conjunction with relevant quantum chemistry calculations. These gas phase data provide evidence for an original double anchoring linking the Asn primary amide side chain (SC), which adopts a gauche+ rotameric form, to its main chain (MC) local environment. From both IR spectroscopic evidence (H-bond induced red shifts) and quantum chemistry, Asn SC is found to behave as a stronger H-bond acceptor than donor, resulting in stronger MC→SC H-bonds than SC→MC ones. These gas phase structural data, relevant to a hydrophobic environment, have been used as a reference to assess the anchoring taking place in high resolution crystallized proteins of the Protein Data Bank. This approach reveals that, when the SC adopts a gauche+ orientation, the stronger MC→SC bonds are preserved in many cases whereas the SC→MC bonds are always disrupted, in qualitative agreement with the gas phase ranking of these interactions. Most interestingly, when Asn occupies the second position of central part of a ß-turn (i.e., the very turn-inducer position), the MC→SC H-bonds are also disrupted and replaced by a water-mediated SC to MC anchoring. Owing to the specific features of the hydrated Asn side chain, we propose that it could be a turn precursor structure, able to facilitate turn formation in the early events of the folding process.
[Mh] Termos MeSH primário: Asparagina/química
Peptídeos/química
[Mh] Termos MeSH secundário: Amidas/química
Gases/química
Ligações de Hidrogênio
Estrutura Secundária de Proteína
Teoria Quântica
Espectrofotometria Infravermelho
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Amides); 0 (Gases); 0 (Peptides); 7006-34-0 (Asparagine)
[Em] Mês de entrada:1802
[Cu] Atualização por classe:180226
[Lr] Data última revisão:
180226
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180120
[St] Status:MEDLINE
[do] DOI:10.1039/c7cp07605c


  8 / 21882 MEDLINE  
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[PMID]:29345270
[Au] Autor:Chawla M; Autiero I; Oliva R; Cavallo L
[Ad] Endereço:King Abdullah University of Science and Technology (KAUST), Physical Sciences and Engineering Division, Kaust Catalysis Center, Thuwal 23955-6900, Saudi Arabia. mohitchawla.bt@gmail.com luigi.cavallo@kaust.edu.sa.
[Ti] Título:Energetics and dynamics of the non-natural fluorescent 4AP:DAP base pair.
[So] Source:Phys Chem Chem Phys;20(5):3699-3709, 2018 Jan 31.
[Is] ISSN:1463-9084
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:The fluorescent non-natural 4-aminophthalimide (4AP) base, when paired to the complementary 2,4-diaminopyrimidine (DAP) nucleobase, is accommodated in a B-DNA duplex being efficiently recognized and incorporated by DNA polymerases. To complement the experimental studies and rationalize the impact of the above non-natural bases on the structure, stability and dynamics of nucleic acid structures, we performed quantum mechanics (QM) calculations along with classical molecular dynamics (MD) simulations. QM calculations were initially focused on the geometry and energetics of the 4AP:DAP non-natural pair and of H-bonded base pairs between 4AP and all the natural bases in their classical Watson-Crick geometries. The QM calculations indicate that the 4AP:DAP pair, despite the fact that it can form 3 H-bonds in a classic Watson-Crick geometry, has a stability comparable to the A:T pair. Then, we extended the study to reverse Watson-Crick geometries, characteristic of parallel strands. MD simulations were carried out on two 13-mer DNA duplexes, featuring a central 4AP:DAP or A:T pair, respectively. No major structural deformation of the duplex was observed during the MD simulation. Snapshots from the MD simulations were subjected to QM calculations to investigate the 4AP:DAP interaction energy when embedded into a duplex structure, and to investigate the impact of the two non-natural bases on the stacking interactions with adjacent bases in the DNA duplex. We found a slight increase in stacking interactions involving the 4AP:DAP pair, counterbalanced by a moderate decrease in H-bonding interactions of the 4AP:DAP and of the adjacent base pairs in the duplex. The results of our study are in agreement with experimental data and complement them by providing an insight into which factors contribute positively and which factors contribute negatively to the structural compatibility of the fluorescent 4AP:DAP pair with a B-DNA structure.
[Mh] Termos MeSH primário: Ftalimidas/química
Pirimidinas/química
[Mh] Termos MeSH secundário: Pareamento de Bases
DNA de Forma B/química
Ligações de Hidrogênio
Conformação Molecular
Simulação de Dinâmica Molecular
Ftalimidas/metabolismo
Pirimidinas/metabolismo
Teoria Quântica
Termodinâmica
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (4-aminophthalimide); 0 (DNA, B-Form); 0 (Phthalimides); 0 (Pyrimidines); 156-81-0 (2,4-diaminopyrimidine)
[Em] Mês de entrada:1802
[Cu] Atualização por classe:180226
[Lr] Data última revisão:
180226
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180119
[St] Status:MEDLINE
[do] DOI:10.1039/c7cp07400j


  9 / 21882 MEDLINE  
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[PMID]:29340380
[Au] Autor:Fang Z; Wang J; Zhu S; Yang X; Jia Y; Sun Q; Guan S
[Ad] Endereço:School of Materials Science and Engineering, Zhengzhou University, Zhengzhou 450001, China. skguan@zzu.edu.cn.
[Ti] Título:A DFT study of the adsorption of short peptides on Mg and Mg-based alloy surfaces.
[So] Source:Phys Chem Chem Phys;20(5):3602-3607, 2018 Jan 31.
[Is] ISSN:1463-9084
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:Adsorption of short peptides, including three dipeptides: arginine-glycine (Arg-Gly), glycine-aspartic acid (Gly-Asp), arginine-aspartic acid (Arg-Asp), and one tripeptide arginine-glycine-aspartic acid (RGD), on the surfaces of Mg and Mg alloys (Mg-Zn, Mg-Y, and Mg-Nd), was studied using the first-principles calculations based on density functional theory (DFT), considering van der Waals (vdW) correction. The calculated adsorption energies (E ) of short peptides on the clean Mg(0001) surface are in the range of -1.73 to -2.80 eV per dipeptide, and -3.24 eV for RGD. The short peptides prefer to bond to Mg atoms at the surface by the O and N anions in their functional groups. For the clean Mg(0001) surface, the E of the short peptides are exclusively dominated by the number of functional groups binding to the surface. However, for the surface of the Mg-Zn alloy (1% Zn), the adsorption of the peptides is clearly enhanced (by about 0.3 eV per peptide) due to the enhanced N-Mg bond and the electrostatic interactions between the doped Zn at the surface and the backbone chains of the peptides. Furthermore, the attractive interactions are increased with the increase of doped Zn contents (up to 3%). In contrast, for the surfaces of Mg-Y (1% Y) and Mg-Nd (1% Nd) alloys, the adsorption of the peptides is slightly weakened compared to that on the clean Mg(0001) surfaces. Our results provide useful guidance in understanding the interactions between peptides and the Mg-based biomedical alloy surfaces at the atomic scale in the biomimetic coating fields.
[Mh] Termos MeSH primário: Ligas/química
Dipeptídeos/química
Magnésio/química
Oligopeptídeos/química
[Mh] Termos MeSH secundário: Adsorção
Dipeptídeos/metabolismo
Oligopeptídeos/metabolismo
Teoria Quântica
Eletricidade Estática
Propriedades de Superfície
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Alloys); 0 (Dipeptides); 0 (Oligopeptides); 78VO7F77PN (arginyl-glycyl-aspartic acid); I38ZP9992A (Magnesium)
[Em] Mês de entrada:1802
[Cu] Atualização por classe:180226
[Lr] Data última revisão:
180226
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180118
[St] Status:MEDLINE
[do] DOI:10.1039/c7cp07431j


  10 / 21882 MEDLINE  
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[PMID]:29327000
[Au] Autor:Nikolaienko TY; Bulavin LA
[Ad] Endereço:Taras Shevchenko National University of Kyiv, Faculty of Physics, 64/13, Volodymyrska Street, City of Kyiv, 01601, Ukraine. tim_mail@ukr.net.
[Ti] Título:Atomic charges for conformationally rich molecules obtained through a modified principal component regression.
[So] Source:Phys Chem Chem Phys;20(4):2890-2903, 2018 Jan 24.
[Is] ISSN:1463-9084
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:A modification of the principal component regression model is proposed for obtaining a fixed set of atomic charges (referred to as dipole-derived charges) optimized for reproducing the dipole moment of a conformationally rich molecule, i.e., a molecule with multiple local minima on the potential energy surface. The method does not require any adjustable parameters and requires the geometries of conformers, their dipole moments and atomic polar tensor (APT) charges as the only input data. The fixed atomic charges generated by the method not only reproduce the molecular dipole moment in all the conformers accurately, but are also numerically close to the APT charges, thereby ensuring accurate reproduction of the dipole moment variations caused by small geometrical distortions (e.g., by vibrations) of the conformers. The proposed method has been applied to canonical 2'-deoxyribonucleotides, the model DNA monomers, and the dipole-derived charges have been shown to outperform both the averaged APT and RESP charges in reproducing the dipole moments of large sets of conformers, thus demonstrating a potential usefulness of the dipole-derived charges as a 'reference point' for modeling polarization effects in conformationally rich molecules.
[Mh] Termos MeSH primário: Desoxirribonucleotídeos/química
[Mh] Termos MeSH secundário: Modelos Moleculares
Conformação Molecular
Teoria Quântica
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Deoxyribonucleotides)
[Em] Mês de entrada:1802
[Cu] Atualização por classe:180226
[Lr] Data última revisão:
180226
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180113
[St] Status:MEDLINE
[do] DOI:10.1039/c7cp05703b



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