IONESCU, Crina-Maria, David SEHNAL, Francesco Luca FALGINELLA, Purbaj PANT, Lukáš PRAVDA, Tomáš BOUCHAL, Radka SVOBODOVÁ VAŘEKOVÁ, Stanislav GEIDL and Jaroslav KOČA. AtomicChargeCalculator: Interactive Web-based calculation of atomic charges in large biomolecular complexes and drug like molecules. Journal of Cheminformatics. London: BIOMED CENTRAL LTD, 2015, vol. 7, No 50, p. "nestránkováno", 13 pp. ISSN 1758-2946. doi:10.1186/s13321-015-0099-x.
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Basic information
Original name AtomicChargeCalculator: Interactive Web-based calculation of atomic charges in large biomolecular complexes and drug like molecules
Authors IONESCU, Crina-Maria (642 Romania, belonging to the institution), David SEHNAL (203 Czech Republic, belonging to the institution), Francesco Luca FALGINELLA (380 Italy, belonging to the institution), Purbaj PANT (524 Nepal, belonging to the institution), Lukáš PRAVDA (203 Czech Republic, belonging to the institution), Tomáš BOUCHAL (203 Czech Republic, belonging to the institution), Radka SVOBODOVÁ VAŘEKOVÁ (203 Czech Republic, belonging to the institution), Stanislav GEIDL (203 Czech Republic, belonging to the institution) and Jaroslav KOČA (203 Czech Republic, guarantor, belonging to the institution).
Edition Journal of Cheminformatics, London, BIOMED CENTRAL LTD, 2015, 1758-2946.
Other information
Original language English
Type of outcome Article in a journal
Field of Study 10600 1.6 Biological sciences
Country of publisher United Kingdom of Great Britain and Northern Ireland
Confidentiality degree is not subject to a state or trade secret
WWW URL
Impact factor Impact factor: 3.949
RIV identification code RIV/00216224:14310/15:00081192
Organization unit Faculty of Science
Doi http://dx.doi.org/10.1186/s13321-015-0099-x
UT WoS 000363291500001
Keywords in English Conformationally dependent atomic charges; Biomacromolecules; Drug-like molecules; Paracetamol; Benzoic acids; Protegrin; Proteasome; Allostery; Chemical reactivity
Tags AKR, rivok
Tags International impact, Reviewed
Changed by Changed by: Olga Křížová, učo 56639. Changed: 29. 3. 2016 10:59.
Abstract
This paper introduces AtomicChargeCalculator (ACC), a web-based application for the calculation and analysis of atomic charges which respond to changes in molecular conformation and chemical environment. ACC relies on an empirical method to rapidly compute atomic charges with accuracy comparable to quantum mechanical approaches. Due to its efficient implementation, ACC can handle any type of molecular system, regardless of size and chemical complexity, from drug-like molecules to biomacromolecular complexes with hundreds of thousands of atoms. ACC writes out atomic charges into common molecular structure files, and offers interactive facilities for statistical analysis and comparison of the results, in both tabular and graphical form.
Links
ED1.1.00/02.0068, research and development projectName: CEITEC - central european institute of technology
EE2.3.30.0009, research and development projectName: Zaměstnáním čerstvých absolventů doktorského studia k vědecké excelenci
GA13-25401S, research and development projectName: Studium proteinů z patogenů zapojených do rozpoznávání hostitelského organismu
Investor: Czech Science Foundation
MUNI/A/1159/2014, interní kód MUName: Rozsáhlé výpočetní systémy: modely, aplikace a verifikace IV.
Investor: Masaryk University, Category A
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