Detailed Information on Publication Record
2019
Partial atomic charges for proteins
SCHINDLER, Ondřej, Tomáš RAČEK, Radka SVOBODOVÁ VAŘEKOVÁ and Jaroslav KOČABasic information
Original name
Partial atomic charges for proteins
Authors
SCHINDLER, Ondřej (203 Czech Republic, belonging to the institution), Tomáš RAČEK (203 Czech Republic, belonging to the institution), Radka SVOBODOVÁ VAŘEKOVÁ (203 Czech Republic, guarantor, belonging to the institution) and Jaroslav KOČA (203 Czech Republic, belonging to the institution)
Edition
ELIXIR CZ Annual Conference 2019, 2019
Other information
Language
English
Type of outcome
Konferenční abstrakt
Field of Study
10201 Computer sciences, information science, bioinformatics
Country of publisher
Czech Republic
Confidentiality degree
není předmětem státního či obchodního tajemství
RIV identification code
RIV/00216224:14740/19:00111277
Organization unit
Central European Institute of Technology
ISBN
978-80-86241-61-6
Keywords in English
Partial atomic charges; proteins
Tags
Změněno: 26/3/2020 16:49, Mgr. Pavla Foltynová, Ph.D.
Abstract
V originále
The concept of partial atomic charges proved as very useful in many fields of chemistry. In general, partial atomic charges are an approximation of electron densities in orbitals to real numbers related to atoms. However, since using the quantum chemistry method for calculation of partial charges is computationally demanding, a large number of empirical methods have been developed to speed-up the calculation. These empirical methods were successfully calibrated (parameterized) for small molecules. Their usage for proteins is still challenging. In my contribution, I discuss an applicability of selected empirical methods (including a novel approach ACKS2) in combination with several atomic types definition for calculation of charges in proteins.
Links
| LQ1601, research and development project |
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