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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
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In this paper, a new parametric quantum mechanical molecular model, AM1 (Austin Model l), based on the NDDO approximation, is described, in which the major weaknesses of MNDO, in particular failure to reproduce hydrogen bonds, have been overcome without any increase in computing time.Abstract:
A new parametric quantum mechanical molecular model, AM1 (Austin Model l), based on the NDDO approximation, is described. In it the major weaknesses of MNDO, in particular failure to reproduce hydrogen bonds, have been overcome without any increase in computing time. Results for 167 molecules are reported. Parameters are currently available for C, H, 0, and N.read more
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Optimization of the Lennard‐Jones parameters for a combined ab initio quantum mechanical and molecular mechanical potential using the 3‐21G basis set
TL;DR: In this article, a combined ab initio quantum mechanical and molecular mechanical (AI-QM/MM) potential for use in molecular modeling and simulation has been described, and a procedure for deriving the empirical parameters embedded in a combined QM/M model and suggest a set of Lennard-Jones parameters for the combined AB-21G and MM OPLS-TIP3P potential.
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Suppression by flavonoids of cyclooxygenase-2 promoter-dependent transcriptional activity in colon cancer cells: structure-activity relationship.
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TL;DR: Investigation of the suppressive action of twelve flavonoids of different chemical classes on the transcriptional activity of the COX‐2 gene in human colon cancer DLD‐1 cells using a reporter gene assay has revealed quercetin to be the most potent suppressor of COx‐2 transcription.
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Some amino acids as corrosion inhibitors for copper in nitric acid solution
K. Barouni,L. Bazzi,Rachid Salghi,M. Mihit,Belkheir Hammouti,Abdallah Albourine,S. El Issami +6 more
TL;DR: In this article, the inhibition effect of five amino acids (AA) on the corrosion of copper in molar nitric solution was studied by using weight loss and electrochemical polarization measurements.
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Human P2Y1 Receptor: Molecular Modeling and Site-Directed Mutagenesis as Tools To Identify Agonist and Antagonist Recognition Sites
Stefano Moro,Danping Guo,Emidio Camaioni,José L. Boyer,T. Kendall Harden,Kenneth A. Jacobson +5 more
TL;DR: A computer-generated model of the human P2Y1 receptor was built and analyzed to help interpret results, and a "cross-docking" procedure was introduced to obtain energetically refined 3D structures of the ligand-receptor complexes.
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The electronic structure of poly(3,4-ethylene-dioxythiophene): studied by XPS and UPS
TL;DR: In this article, the electronic structure of poly(3,4-ethylene-dioxythiophene) (PEDOT) has been investigated by X-ray and ultraviolet photoelectron spectroscopies as well as quantum chemical calculations.