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Publications during 2009

Article Reference A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion
Article Reference Ab initio molecular dynamics investigations of structural, electronic and dynamical properties of water in supercritical carbon dioxide
Article Reference Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections
Article Reference Ab Initio Raman Spectra of beta-Lactamase Inhibitor Intermediates Bound to E166A SHV beta-Lactamase
Article Reference Ab initio simulation of the equation of state and kinetics of shocked water
Article Reference Ab initio Study on Local Structure and Lattice Deformation in Selected PbMg1/3Nb2/3O3 (PMN) and PbMg1/3Nb2/3O3-PbTiO3(PMNT) Alloy
Article Reference Adsorption of Low-Molecular-Weight Molecules on a Dry Clay Surface: An Ab Initio Study
Article Reference Amorphous nature of small CdS nanoparticles: Molecular dynamics simulations
Article Reference An integrated experimental and theoretical investigation on Cu(hfa)(2)center dot TMEDA: structure, bonding and reactivity
Article Reference Atomistic simulations of the characteristics of TiSiN nanocomposites of various compositions
Article Reference Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study
Article Reference Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentials
Article Reference Car-Parrinello molecular dynamics and density functional theory simulations of infrared spectra for acetic acid monomers and cyclic dimers
Article Reference Characterizing Pt-Derived Anticancer Drugs from First Principles: The Case of Oxaliplatin in Aqueous Solution
Article Reference Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions
Article Reference Combined QM/MM and Classical Molecular Dynamics Study of [Ru(bpy)(3)](2+) in Water
Article Reference Common Mechanistic Features among Metallo-β-lactamases
Metallo-β-lactamases (MβLs) constitute an increasingly serious clinical threat by giving rise to β-lactam antibiotic resistance. They accommodate in their catalytic pocket one or two zinc ions, which are responsible for the hydrolysis of β-lactams. Recent x-ray studies on a member of the mono-zinc B2 MβLs, CphA from Aeromonas hydrophila, have paved the way to mechanistic studies of this important subclass, which is selective for carbapenems. Here we have used hybrid quantum mechanical/molecular mechanical methods to investigate the enzymatic hydrolysis by CphA of the antibiotic biapenem. Our calculations describe the entire reaction and point to a new mechanistic description, which is in agreement with the available experimental evidence. Within our proposal, the zinc ion properly orients the antibiotic while directly activating a second catalytic water molecule for the completion of the hydrolytic cycle. This mechanism provides an explanation for a variety of mutagenesis experiments and points to common functional facets across B2 and B1 MβLs.
Article Reference Communications: High-temperature water under pressure
Article Reference Computer modeling of natural silicate melts: What can we learn from ab initio simulations
Article Reference Correlating cation coordination, stiffness, phase transition pressures, and smart materials behavior in metal phosphates
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