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Theoretical studies of the hydrolysis of antibiotics catalyzed by a metallo-B-lactamase
Elsevier (2015-09-15)In this paper, hybrid QM/MM molecular dynamics (MD) simulations have been performed to explore the mechanisms of hydrolysis of two antibiotics, Imipenen (IMI), an antibiotic belonging to the subgroup of carbapenems, and ... -
Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4′-O-Nucleotidyltransferase
Frontiers Media (2019-01-29)This work is focused on mechanistic studies of the transfer of an adenylyl group (Adenoside-5′-monophosfate) from adenosine 5′-triphosphate (ATP) to a OH-4′ hydroxyl group of an antibiotic. Using hybrid quantum ... -
Theoretical Study of Catalytic Efficiency of a Diels–Alderase Catalytic Antibody: An Indirect Effect Produced During the Maturation Process
Wiley (2008-01)The Diels–Alder reaction is one of the most important and versatile transformations available to organic chemists for the construction of complex natural products, therapeutics agents, and synthetic materials. Given the ... -
Theoretical Study of Phosphodiester Hydrolysis in Nucleotide Pyrophosphatase/Phosphodiesterase. Environmental Effects on the Reaction Mechanism
American Chemical Society (2010)We here present a theoretical study of the alkaline hydrolysis of methyl p-nitrophenyl phosphate (MpNPP−) in aqueous solution and in the active site of nucleotide pyrophosphatase/phosphodiesterase (NPP). The analysis of ... -
Theoretical study of primary reaction of Pseudozyma antarctica lipase B as the starting point to understand its promiscuity
ACS Publications (2013-12-19)Pseudozyma antarctica lipase B (PALB) is a serine hydrolase that catalyzes the hydrolysis of carboxylic acid esters in aqueous medium but it has also shown catalytic activity for a plethora of reactions. This promiscuous ... -
Theoretical Study of the Mechanism of Exemestane Hydroxylation Catalyzed by Human Aromatase Enzyme
ACS (2016-03)Human aromatase (CYP19A1) aromatizes the androgens to form estrogens via a three-step oxidative process. The estrogens are necessary in humans, mainly in women, because of the role they play in sexual and reproductive ... -
Theoretical Study of the Phosphoryl Transfer Reaction from ATP to Dha Catalyzed by DhaK from Escherichia coli
American Chemical Society (2017-09)Protein kinases, representing one of the largest protein families involved in almost all aspects of cell life, have become one of the most important targets for the development of new drugs to be used in, for instance, ... -
Theoretical study of the temperature dependence of dynamic effects in thymidylate synthase
Royal Society of Chemistry (2010)A theoretical study of the temperature dependence of dynamic effects in the rate limiting step of the reaction catalyzed by thymidylate synthase is presented in this paper. From hybrid Quantum Mechanics/Molecular Mechanics ... -
Theoretical study on the reaction mechanism of VO2 + with propyne in gas phase
American Chemical Society (2008-02)Possible molecular mechanisms of the gas-phase ion/molecule reaction of VO2+ in its lowest singlet and triplet states (1A1/3A‘ ‘) with propyne have been investigated theoretically by density functional theory (DFT) methods. ... -
Theoretical third-order hyperpolarizability of paratellurite from the finite field perturbation method
American Chemical Society (2008-08)Density functional theory was used to estimate the third-order hypersusceptibility χ(3) of the α-TeO2 paratellurite (as a model structure for TeO2 glass) and the same value for α-SiO2 cristobalite (as a model structure for ... -
Thermodynamic and electronic study of Ga1−xMnxN films. A theoretical study
Elsevier (2011-05-14)Periodic slab calculations based on density functional theory were performed at the B3LYP level to gain insight into the surfaces of wurtzite GaN nanostructures. The (1010) and (1120) GaN surfaces are the most thermodynamically ... -
Three years of wastewater surveillance for new psychoactive substances from 16 countries
Elsevier (2023-05)The proliferation of new psychoactive substances (NPS) over recent years has made their surveillance complex. The analysis of raw municipal influent wastewater can allow a broader insight into community consumption patterns ... -
Topological magnetoelectric effect in semiconductor nanostructures: Quantum wells, wires, dots, and rings
American Physical Society (2023)Electrostatic charges placed near the interface between ordinary and topological insulators induce magnetic fields through the so-called topological magnetoelectric effect. Here we present a numerical implementation of the ... -
Topological Study of the Late Steps of the Artemisinin Decomposition Process: Modeling the Outcome of the Experimentally Obtained Products
ACS (2010-12)By using 6,7,8-trioxabicyclo[3.2.2]nonane as the artemisinin model and dihydrated Fe(OH)2 as the heme model, we report a theoretical study of the late steps of the artemisinin decomposition process. The study offers two ... -
Toward an Automatic Determination of Enzymatic Reaction Mechanisms and Their Activation Free Energies
American Chemical Society (2013)We present a combination of the string method and a path collective variable for the exploration of the free energy surface associated to a chemical reaction in condensed environments. The on-the-fly string method is ... -
Toward an Understanding of Intermediate- and Short-Range Defects in ZnO Single Crystals. A Combined Experimental and Theoretical Study
American Chemical Society (2008-07)A joint use of experimental and theoretical techniques allows us to understand the key role of intermediate- and short-range defects in the structural and electronic properties of ZnO single crystals obtained by means of ... -
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 ... -
Toward an Understanding of the Growth of Ag Filaments on α-Ag2WO4 and Their Photoluminescent Properties: A Combined Experimental and Theoretical Study
American Chemical Society (2013)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 ... -
Toward an Understanding of the Hydrogenation Reaction of MO2 Gas-Phase Clusters (M = Ti, Zr, and Hf)
American Chemical Society (2013)A theoretical investigation using density functional theory (DFT) has been carried out in order to understand the molecular mechanism of dihydrogen activation by means of transition metal dioxides MO2 (M = Ti, Zr, and Hf) ... -
Toward Understanding the Photocatalytic Activity of PbMoO4 Powders with Predominant (111), (100), (011), and (110) Facets. A Combined Experimental and Theoretical Study
American Chemical Society (2013)A complementary combination of experimental work and first-principle calculations, based on the density functional theory (DFT) method, has been used to increase our limited understanding of the enhanced photocatalytic ...