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Mechanism of glycoside hydrolysis: a comparative QM/MM molecular dynamics analysis for wild type and Y69F mutant retaining xylanases
(Royal Society of Chemistry, 2009)
Computational simulations have been performed using hybrid quantum-mechanical/
molecular-mechanical potentials to investigate the catalytic mechanism of the retaining endo-b-1,
4-xylanase (BCX) from B. circulans. ...
Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformatión for the substrate: QM/MM molecular dynamics studies of wild-type and mutant xylanases
(Royal Society of Chemistry, 2009)
Molecular dynamics simulations have been performed for non-covalent complexes of phenyl
b-xylobioside with the retaining endo-b-1,4-xylanase from B. circulans (BCX) and its Tyr69Phe mutant
using a hybrid QM/MM methodology. ...
Selective Dehydrogenation of Formic Acid Catalyzed by Air-Stable Cuboidal PN Molybdenum Sulfide Clusters
(Wiley, 2023-09-13)
Formic acid is considered as a promising hydrogen storage material in the context of a green hydrogen economy. In this work, we present a series of aminophosphino and imidazolylamino Mo3S4 cuboidal clusters which are active ...
A theoretical study on the mechanism of the base-promoted decomposition of N-chloro,N-methylethanolamine
(Royal Society of Chemistry, 2009)
The first step of the base-promoted decomposition of N-chloro,N-methylethanolamine in aqueous
solution (CH3N(Cl)CH2CH2OH + HO- →imine + Cl- + H2O (+ CH2O)→amine + aldehyde) is
investigated at the MP2/6-31++G(d,p) computing ...
Structural and optical properties of ZnS/MgNb2O6 heterostructures
(Elsevier, 2015-03)
In this letter, we report a simple and efficient synthetic procedure where the first step is a coprecipitation/calcination method used to obtain magnesium niobate MgNb2O6(MN) nanocrystals and in the second stage a microwave ...
A computational study of the phosphoryl transfer reaction between ATP and Dha in Aqueous Solution
(Royal Society of Chemistry, 2015)
Phosphoryl transfer reactions are ubiquitous in biology, being involved in processes ranging from energy
and signal transduction to the replication genetic material. Dihydroxyacetone phosphate (Dha-P), an
intermediate ...
Origin of electron spin-orbit anisotropy in pyramidal InAs quantum dots
(Elsevier, 2015)
We investigate the electron spin–orbit interaction anisotropy of pyramidal InAs quantum dots using a fully three-dimensional Hamiltonian. The dependence of the spin–orbit interaction strength on the orientation of externally ...
Pressure-induced phase transitions in AgClO4
(American Physical Society, 2011-08-18)
AgClO4 has been studied under compression by x-ray diffraction and density functional theory calculations. Experimental evidence of a structural phase transition from the tetragonal structure of AgClO4 to an orthorhombic ...
A DFT study of the reactivity indexes of ionic [4 + 2+] Diels-Alder cycloaddition to nitrilium and immonium ions
(Bentham Science Publishers, 2011-02)
The global electrophilicity index, defined within the conceptual density functional theory (DFT), was used to classify the dienes and dienophiles currently used in Diels-Alder reactions on a unique scale of electrophilicity. ...
Use of quadrupole time-of-flight mass spectrometry to determine proposed structures of transformation products of the herbicide bromacil after water chlorination
(John Wiley, 2011)
The herbicide bromacil has been extensively used in the Spanish Mediterranean region, and although plant protection products containing bromacil have been withdrawn by the European Union, this compound is still frequently ...