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Article
Open AccessHigh-quality and universal empirical atomic charges for chemoinformatics applications
Partial atomic charges describe the distribution of electron density in a molecule and therefore provide clues to the chemical behaviour of molecules. Recently, these charges have become popular in chemoinform...
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Article
Open AccessAtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules
Partial atomic charges are a well-established concept, useful in understanding and modeling the chemical behavior of molecules, from simple compounds, to large biomolecular complexes with many reactive sites.
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Article
Utilization of an underground mining evaluation map incorporating the effect of landslides and surface flooding for land-use purpose
A number of problems related to land use and foundations of new structures are encountered in underground mining areas. Potential suitability and/or unsuitability of lands for new structures must be considered...
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Article
Open AccessEmpirical charges for chemoinformatics applications
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Article
Open AccessPredicting pK a values from EEM atomic charges
The acid dissociation constant p K a is a very important molecular property, and there is a strong interest in the development of reliable and fast methods for p K ...
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Article
An indicative method for determination of the most hazardous changes in slopes of the subsidence basins in underground coal mining area in Ostrava (Czech Republic)
Considering growing population and decreasing mineral resource reserves, the issue of undermining has been and shall remain very topical. This study aims to identify the mutual connections between mined out pa...
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Article
Open AccessHow the methodology of 3D structure preparation influences the quality of QSPR models?
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Evaluation of subsidence due to underground coal mining: an example from the Czech Republic
This paper presents a case study dealing with variations on the ground surface due to the underground mining activities in the Ostrava–Karvina Coal District (Czech Republic) over the last 25 years. During this...
