a 2020

SQE charge calculation and its applicability for proteins

SCHINDLER, Ondřej, Tomáš RAČEK, Radka SVOBODOVÁ, Karel BERKA, Jaroslav KOČA et. al.

Basic information

Original name

SQE charge calculation and its applicability for proteins

Authors

SCHINDLER, Ondřej (203 Czech Republic, belonging to the institution), Tomáš RAČEK (203 Czech Republic, belonging to the institution), Radka SVOBODOVÁ (203 Czech Republic, guarantor, belonging to the institution), Karel BERKA (203 Czech Republic, belonging to the institution) and Jaroslav KOČA (203 Czech Republic, belonging to the institution)

Edition

ELIXIR CZ Annual Conference 2020, 2020

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/00216224:14740/20:00116809

Organization unit

Central European Institute of Technology

ISBN

978-80-86241-65-4

Keywords in English

partial atomic charges; empirical methods; SQE; proteins

Tags

rivok
Změněno: 18/3/2021 20:16, Mgr. Pavla Foltynová, Ph.D.

Abstract

V originále

Partial atomic charges are real numbers approximating a distribution of electron density among atoms of the molecule. They find applications in computational chemistry, chemoinformatics, bioinformatics and nanoscience. Because the charges are not physico- chemical observables but rather a theoretical concept, a lot of methods for their calculation were developed. The most reliable are quantum mechanical (QM) methods, but their strong disadvantage is the high computational complexity. Faster alternatives to QM methods are empirical charge calculation methods. They calculate charges based on common physico-chemical laws, but they include empirical parameters. Currently, frequently used empirical methods are EEM, QEq, and EQEq. However, even these advanced and popular methods have their limitations – e.g., their application for peptides, proteins, and other homogeneous molecular systems is problematic. A recent and promising empirical charge calculation method is a Split-charge Equilibration method (SQE). In this work, we introduce SQE extension SQE+qp, adapted for peptides. We also present an implementation of SQE and SQE+qp via a web application Atomic Charge Calculator II. Finally, we also present a method optGM for the fast parameterization of empirical charge calculation methods.

Links

LQ1601, research and development project
Name: CEITEC 2020 (Acronym: CEITEC2020)
Investor: Ministry of Education, Youth and Sports of the CR
Displayed: 5/11/2024 05:26