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Extension of the AMBER force field to cyclic alpha,alpha dialkylated peptides
(Royal Soc Chemistry, Cambridge, 2012)
The popular biomolecular AMBER (ff99SB) force field (FF) has been extended with new parameters for the simulations of peptides containing alpha, alpha dialkylated residues with cyclic side chains. Together with the recent ...
Nitrate-assisted photocatalytic efficiency of defective Eu-doped Pr(OH)(3) nanostructures
(Royal Soc Chemistry, Cambridge, 2017)
Pr(OH)(3) one-dimensional nanostructures are a less studied member of lanthanide hydroxide nanostructures, which recently demonstrated an excellent adsorption capacity for organic pollutant removal from wastewater. In this ...
The predicted spectrum of the hypermetallic molecule MgOMg
(Royal Soc Chemistry, Cambridge, 2011)
The present study of MgOMg is a continuation of our theoretical work on Group 2 M2O hypermetallic oxides. Previous ab initio calculations have shown that MgOMg has a linear (1)Sigma(+)(g) ground electronic state and a very ...
An improved AMBER force field for alpha,alpha-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems
(Royal Soc Chemistry, Cambridge, 2013)
alpha,alpha-Dialkylated amino acid residues have acquired considerable importance as effective means for introducing backbone conformation constraints in synthetic peptides. The prototype of such a class of residues, namely ...
in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[3(4,10)][7]metacyclophane and [3(4,10)][7]metacyclophane as well as their halogen substituted analogues
(Royal Soc Chemistry, Cambridge, 2017)
A detailed theoretical investigation of cyclophanes with a divergent set of methods ranging from molecular mechanics through semiempirical to ab initio is presented. Cyclophanes have attracted interest over the years due ...
Intermittent chaos in the Bray-Liebhafsky oscillator. Temperature dependence
(Royal Soc Chemistry, Cambridge, 2016)
Intermittent oscillations as a chaotic mixture of large amplitude relaxation oscillations, grouped in bursts and small-amplitude sinusoidal ones or even quiescent parts between them known as gaps, were found and examined ...
Chain length, temperature and solvent effects on the structural properties of alpha-aminoisobutyric acid homooligopeptides
(Royal Soc Chemistry, Cambridge, 2016)
Non-coded alpha-amino acids, originally exploited by nature, have been successfully reproduced by recent synthetic strategies to confer special structural and functional properties to small peptides. The most known and ...
Structures of chaos in open reaction systems
(Royal Soc Chemistry, Cambridge, 2011)
By numerically simulating the Bray-Liebhafsky (BL) reaction (the hydrogen peroxide decomposition in the presence of hydrogen and iodate ions) in a continuously fed well stirred tank reactor (CSTR), we find "structured" ...
A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
(Royal Soc Chemistry, Cambridge, 2014)
Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored ...
Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
(Royal Soc Chemistry, Cambridge, 2013)
We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or ...