Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges.

ABSTRACT: Partial atomic charges serve as a simple model for the electrostatic distribution of a molecule that drives its interactions with its surroundings. Since partial atomic charges are frequently used in computational chemistry, chemoinformatics and bioinformatics, many computational approaches for calculating them have been introduced. The most applicable are fast and reasonably accurate empirical charge calculation approaches. Here, we introduce Atomic Charge Calculator II (ACC II), a web application that enables the calculation of partial atomic charges via all the main empirical approaches and for all types of molecules. ACC II implements 17 empirical charge calculation methods, including the highly cited (QEq, EEM), the recently published (EQeq, EQeq+C), and the old but still often used (

SUBMITTER: Racek T 

PROVIDER: S-EPMC7319571 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature