Journal ArticleDOI
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model. [Erratum to document cited in CA103(2):11627f]
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This article is published in Journal of the American Chemical Society.The article was published on 1993-06-01. It has received 68 citations till now. The article focuses on the topics: Quantum.read more
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Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules
TL;DR: New semi-empirical methods are capable of describing the diverse range of biological interactions, most notably stacking interactions, which are poorly described by both current AM1 and PM3 methods and by many DFT functionals and therefore represent an important advance in the study of important biological interactions.
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Kinetics of hydrolysis of fructooligosaccharides in mineral-buffered aqueous solutions: influence of pH and temperature.
TL;DR: The three oligomers were found to be degraded mainly under acidic conditions, and at the highest temperature value (120 degrees C), a quick and complete acid degradation of each FOS was observed.
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Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules.
TL;DR: For the complexes studied, the dispersion contributions to the overall binding and interaction energies are shown to be important, particularly for the complexes involving sulfur-π interactions.
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Fimh Antagonists: Bioisosteres to Improve the in Vitro and in Vivo Pk/Pd Profile.
Simon Kleeb,Lijuan Pang,Katharina Mayer,Deniz Eriş,Anja Sigl,Roland C. Preston,P. Zihlmann,Timothy Sharpe,Roman P. Jakob,Daniela Abgottspon,Aline S Hutter,Meike Scharenberg,Xiaohua Jiang,Giulio Navarra,Said Rabbani,Martin Smieško,Nathalie Lüdin,Jacqueline Bezençon,Oliver Schwardt,Timm Maier,Beat Ernst +20 more
TL;DR: Orally applied, 10j was effective in a mouse model of UTI by reducing the bacterial load in the bladder by about 1000-fold and a FimH antagonist with an optimal in vitro PK/PD profile was identified.
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Synthesis and antitumor evaluation of novel cyclic arylsulfonylureas: ADME-T and pharmacophore prediction.
TL;DR: ADME-T and pharmacophore prediction methodology were used to study the antitumor activity of the most active compounds and to identify the structural features required for antitumors activity.