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Synthesis, Structure, and Gas-Phase Fragmentation of Trinuclear Mo3S4 Clusters Bearing Aminophosphine Ligands: A Combined Experimental and Theoretical Study
(Wiley, 2016-10-05)
Aminophosphine [Mo3S4X3(edpp)3]+ cluster complexes, 1+ (X = Cl) and 2+ (X = Br) {edpp = (2-aminoethyl)diphenylphosphine} have been quantitatively prepared by treating the [Mo3S7X6]2– anion with the edpp ligand in a one-pot ...
Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV‑1 Protease
(American Chemical Society, 2016-11)
HIV-1 Protease (HIV-1 PR) is one of the three enzymes essential for the replication process of HIV-1 virus, which explains why it has been the main target for design of drugs against acquired immunodeficiency syndrome ...
Toward an Understanding of the Growth of Ag Filaments on a-.Ag2WO4 and Their Photoluminescent Properties: A Combined Experimental and Theoretical Study
(American Chemical Society, 2013-12)
A combined experimental and theoretical study was conducted on the structure and electronic properties of α-Ag2WO4 to clarify the nucleation and growth processes of Ag filaments on α-Ag2WO4 crystals induced by electron ...
Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations
(American Chemical Society, 2017-04)
In the present study, the binding free energy of some classical inhibitors (DMT, DNP, GNT, HUP, THA) with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation (FEP) method based on hybrid ...
Laser-induced formation of bismuth nanoparticles
(Royal Society of Chemistry, 2018)
In the current communication, the synthesis of metallic Bi nanoparticles
with coexisting crystallographic structures (rhombohedral,
monoclinic, and cubic) obtained via direct femtosecond laser irradiation
of NaBiO3 is ...
Insight into Copper-Based Catalysts: Microwave-Assisted Morphosynthesis, In Situ Reduction Studies, and Dehydrogenation of Ethanol
(Wiley, 2011)
Copper-based catalysts obtained by microwave-assisted morphosynthesis were correlated with the dehydrogenation of ethanol. The degree of reduction was monitored using time-resolved in situ XANES during TPR under H2. A ...
Connecting structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo complemented by DFT calculations
(Elsevier, 2018-12-15)
The present join experimental and theoretical work provides in-depth understanding on the relationship among structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo microcrystals. We prepared ...
Dioxygen Activation by Mononuclear Copper Enzymes: Insights from a Tripodal Ligand Mimicking Their CuM Coordination Sphere
(American Chemical Society, 2009)
A mononuclear cuprous complex is proposed as a novel in silico model for the CuM active site of noncoupled copper monooxygenases. To the best of our knowledge, it is one of the first biomimicking models that allows one to ...
Computational study of the mechanism of half-reactions in class 1A dihydroorotate dehydrogenase from Trypanosoma cruzi
(Royal Society of Chemistry, 2013)
Chagas' disease is considered to be a health problem affecting millions of people in Latin America. This disease is caused by the parasite Trypanosoma cruzi. Recently dihydroorotate dehydrogenase class 1A from Trypanosoma ...
Theoretical QM/MM studies of enzymatic pericyclic reactions
(International Association of Scientists in the Interdisciplinary AreasSpringer-Verlag, 2010-03)
The chorismate to prephenate enzyme catalyzed reaction has been used in this review as the conduit to show different theoretical approaches that have been used over the years in our laboratory to explain its molecular ...