Journal ArticleDOI
In silico methods in forensic science: Quantum chemistry and multivariate analysis applied to infrared spectra of new amphetamine- and cathinone-derived psychoactive substances
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TLDR
The in silico procedure adopted herein can predict the infrared values and provides valuable information about unknown substances and could help to create an effective tool to identify unknown psychoactive substances.About:
This article is published in Forensic Chemistry.The article was published on 2018-06-01. It has received 8 citations till now.read more
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Computer simulation assisted preparation and application of myclobutanil imprinted nanoparticles
TL;DR: In this paper, computer simulation was used to assist in the rapid preparation of molecularly imprinted nanoparticles (myC-MINs), which involved screening the best functional monomers and solvents, determining the optimal polymerization ratio, and estimating the MYC-2-(Trifluoromethyl)acrylic acid (MYC-TFMAA) self-assembly process and its infrared spectrum.
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In silico infrared characterization of synthetic cannabinoids by quantum chemistry and chemometrics.
TL;DR: In silico methods are an alternative that provides information about the spectra of undetected substances that can help to identify new drugs, to increase knowledge about them, and to feed information procedures.
Journal ArticleDOI
Can NMR spectroscopy discriminate between NPS amphetamines and cathinones? An evaluation by in silico studies and chemometrics
TL;DR: Qu quantum chemistry tools are employed to simulate NMR spectra and to evaluate, as a paradigm, the main differences between amphetamines and cathinones, to explain how NMR evaluation differs in assessing these molecules and promoting their discrimination in forensic analysis.
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In silico toxicity as a tool for harm reduction: A study of new psychoactive amphetamines and cathinones in the context of criminal science.
TL;DR: Computer-calculated toxicity values of various amphetamines and cathinones are submitted to an unsupervised multivariate analysis, namely Principal Component Analysis (PCA), and to the supervised techniques Soft Independent Modeling of Class Analogy and Partial Least Square-Discriminant Analysis to evaluate how these two NPS groups behave.
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Potential Forensic Markers from Synthetic Pathways to 1-Phenyl-2-propanone from Uncontrolled and Controlled Substances
TL;DR: In this paper , 2-Phenylpropionaldehyde was converted to 1-phenyl-2-propanone using acid sources, with both a very high acidity and low oxidising strength.
References
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VMD: Visual molecular dynamics
TL;DR: VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids, which can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods.
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
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Principal component analysis
TL;DR: Principal Component Analysis is a multivariate exploratory analysis method useful to separate systematic variation from noise and to define a space of reduced dimensions that preserve noise.
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Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
Marcus D. Hanwell,Marcus D. Hanwell,Donald Ephraim Curtis,David Lonie,Tim Vandermeersch,Eva Zurek,Geoffrey R. Hutchison +6 more
TL;DR: The work presented here details the Avogadro library, which is a framework providing a code library and application programming interface (API) with three-dimensional visualization capabilities; and has direct applications to research and education in the fields of chemistry, physics, materials science, and biology.