Informace o publikaci

CCL - Charge Calculation Language



Rok publikování 2018
Druh Konferenční abstrakty
Fakulta / Pracoviště MU

Středoevropský technologický institut

Popis Partial atomic charges provide the clues for understanding many biochemical phenomena. Since they are a theoretical concept only, they can‘t be experimentally measured. However, there is a large number of methods for their computation, most of them can be divided into two main groups – quantum mechanical (QM) methods and empirical ones. The QM ones are considered the most accurate, but their computational complexity limits their use to small systems only. Empirical methods on the other hand exhibit high performance with only a reasonable accuracy loss. Underlying concepts common to these methods often include simple atomic properties like electronegativity or hardness. As there is no single method covering each application, different methods and their modifications were published in the past. Unfortunately, most of the methods have no implementation available, and programming is not a viable option for many life scientists. Charge Calculation Language (CCL) was designed as a formal description of the most important empirical methods. Being a domain specific language it hides the implementation details from the user and focuses on the main idea – often a simple equation with annotations of the symbols used as it‘s a common way they are expressed in the literature. Users can, therefore, explore and/or modify the methods in an abstract formalism avoiding low-level details of the implementation. CCL can be translated to Python or C++ which provides the performance almost identical to the hand-written solutions. Connected with a suitable charge framework it facilitates parameterization of these methods, generating library functions or ready-to-use binaries.
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