NOVOTNÁ JIROUŠKOVÁ, Zuzana, Radka SVOBODOVÁ VAŘEKOVÁ, Jakub VANĚK and Jaroslav KOČA. Electronegativity Equalization Method - Fast Method For Charge Calculation. In Materials Structure, vol. 16, no. 1 (2009). 2009. ISSN 1211-5894.
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Basic information
Original name Electronegativity Equalization Method - Fast Method For Charge Calculation
Authors NOVOTNÁ JIROUŠKOVÁ, Zuzana, Radka SVOBODOVÁ VAŘEKOVÁ, Jakub VANĚK and Jaroslav KOČA.
Edition Materials Structure, vol. 16, no. 1 (2009), 2009.
Other information
Original language English
Type of outcome Conference abstract
Field of Study 10403 Physical chemistry
Country of publisher Czech Republic
Confidentiality degree is not subject to a state or trade secret
Organization unit Faculty of Science
ISSN 1211-5894
Keywords in English electronegativity equalizatiom method charge calculation
Changed by Changed by: prof. RNDr. Jaroslav Koča, DrSc., učo 610. Changed: 10/4/2010 11:06.
Abstract
We have already parameterized the Electronegativity Equalization Method on very large sets of organic, organohalogen and organometal molecules from the Cambridge database of crystallographic structures (CSD) and the National Cancer Institute 3D structure database (NCI DIS). Based on these training sets, very robust parameterization was performed and the number of so far parameterized elements was increased. The obtained parameters were carefully validated and resulting partial atomic charges were in a very good agreement with quantum mechanically calculated partial atomic charges.
Links
ME08008, research and development projectName: Návrh antibakteriálních a antivirových léků na bázi cukrů a glykomimetik
Investor: Ministry of Education, Youth and Sports of the CR, Design of Carbohydrates and Glycomimetics as Antibacterial and Antiviral Drugs, Research and Development Programme KONTAKT (ME)
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