Results 211 to 220 of about 8,649 (251)

Quantum vs. topological descriptors in the development of molecular models of groundwater pollution by pesticides [PDF]

Chemosphere, 2004
Using monitoring observations from two, independent studies of US groundwater comprising a total of 61 pesticide compounds, this study has shown that those compounds found in groundwater can be distinguished from those that cannot be found in groundwater on the basis of semi-empirical, quantum chemical and empirical molecular descriptors.
, Marianne Thomsen
exaly   +4 more sources

Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors

Journal of Molecular Modeling, 2015
The three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications, although the inherent complexity to understand the results coming from 3D-QSAR arises the necessity of new insights in the interpretation of them.
Alejandro Morales-Bayuelo, Ricardo A Matute, Julio Caballero   +2 more
exaly   +4 more sources

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Molecular Quantum Similarity Measures as Descriptors for Quantum QSAR

Polycyclic Aromatic Compounds, 2001
Abstract Molecular quantum similarity establishes quantitative similarity measures between molecular structures by means of the comparison of their electronic distributions. From this theoretical framework, different molecular descriptors can be derived and used as QSAR parameters.
David Robert, Xavier Girones, Ramon Carbö-D̈Orca   +2 more
exaly   +2 more sources

Studies of trypanocidal (inhibitory) power of naphthoquinones: Evaluation of quantum chemical molecular descriptors for structure–activity relationships

European Journal of Medicinal Chemistry, 2008
Electronic, lipophilic and steric descriptors included in QSAR-2D and -3D are analyzed for a set of ortho- and para-naphthoquinones that have proved to be powerful oxidative agents with potent trypanocidal activities specially against Leptomonas seymouri and Trypanosoma cruzi.
Margot Paulino, Pablo A Denis, O Tapia
exaly   +4 more sources

Quantum Molecular Similarity. 3. QTMS Descriptors

Journal of Chemical Information and Computer Sciences, 2001
Building on the ideas of a previous paper [part 1, J. Phys. Chem. A 1999, 103, 2883] we present a new molecular similarity method based on the topology of the electron density. This method is directly applicable to QSARs and is called quantum topological molecular similarity (QTMS). It has been tested for five sets of carboxylic systems including para-
S. E. O'Brien, Paul L. A. Popelier
openaire   +2 more sources

Using Molecular Quantum Similarity Measures as Descriptors in Quantitative Structure-Toxicity Relationships

SAR and QSAR in Environmental Research, 1999
In this paper molecular quantum similarity measures (MQSM) are used to describe molecular toxicity and to construct Quantitative Structure-Toxicity Relationships (QSTR) models. This study continues the recently described relationships between MQSM and log P values, which permits to use the theoretical MQSM as an alternative to the empirical hydrophobic
X Girones, Lluís Amat, Ramon Carbö-D̈Orca   +2 more
exaly   +3 more sources

Molecular descriptors in quantum chemistry: Digging into the molecular surface

Journal of Molecular Liquids
Mohamed Ismael, Aly Abdou
exaly   +2 more sources

Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method

Journal of Chemical Information and Computer Sciences, 2002
The use of the Electronegativity Equalization Method (EEM) is presented for high performance calculation of molecular electrostatic descriptors, giving quite similar results to those obtained through Density Functional Theory (B3LYP/6-31G*) calculations.
Patrick Bultinck, Wilfried Langenaeker, Ramon Carbó-Dorca, Jan P. Tollenaere   +3 more
openaire   +2 more sources

Quantum topological molecular descriptors in QSAR analysis of organophosphorus compounds

International Journal of Quantum Chemistry, 2011
AbstractA Quantitative structure–activity relationship study is performed on a set of organophosphorus compounds to reveal structural and quantum‐chemical features influencing the toxic effect. The properties derived from the topological analysis of the electron density have been used to model the toxicity data. A multiple linear regression analysis in
Y. Paukku, G. Hill
openaire   +1 more source

Molecular structure and quantum descriptors of cefradine by using vibrational spectroscopy (IR and Raman), NBO, AIM, chemical reactivity and molecular docking

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021
This study aims to investigate the structural and vibrational features of cefradine (the first-generation cephalosporin antibiotic) based on spectroscopic experiments and theoretical quantum chemical approach. The fundamental structural aspects of cefradine have been examined based on optimized geometry, spectroscopic behavior, intermolecular ...
Manoj Kumar, Chaudhary, T, Karthick, Bhawani Datt, Joshi, Preeti, Prajapati, Maria Silmara Alves, de Santana, Alejandro Pedro, Ayala, V S Jeba, Reeda, Poonam, Tandon   +7 more
openaire   +2 more sources