Partial atomic charges for proteins

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F19%3A00111277" target="_blank" >RIV/00216224:14740/19:00111277 - isvavai.cz</a>

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

Partial atomic charges for proteins

Original language description

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.

Czech name

—

Czech description

—

Type

O - Miscellaneous

CEP classification

—

OECD FORD branch

10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

Project

<a href="/en/project/LQ1601" target="_blank" >LQ1601: CEITEC 2020</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2019

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů