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Guided Optimization Method for Fast and Accurate Atomic Charges Computation

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14330%2F16%3A00091643" target="_blank" >RIV/00216224:14330/16:00091643 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Guided Optimization Method for Fast and Accurate Atomic Charges Computation

  • Original language description

    Current advances in hardware and algorithm develop- ment allow the life science researchers to replace the experiment with a computer simulation. A key ob- ject of these computations is a molecule - a group of atoms interconnected via a cloud of electrons. For its computational processing, electrons around the atom are often represented by one number: partial atomic charge. It can be calculated by quantum mechan- ics (QM), which offers high accuracy at the cost of long computation time, or markedly faster by empirical methods such as Electronegativity Equalization Method (EEM). Empirical methods calibrate their parameters to the particular QM charge calculation approach by multi-dimensional optimization procedure. This work systematically summarizes and compares the accuracy and computational performance of available EEM pa- rameterization approaches with local, global or com- bined optimization (least squares, evolutionary and ge- netic algorithms).

  • Czech name

  • Czech description

Classification

  • Type

    D - Article in proceedings

  • CEP classification

    IN - Informatics

  • OECD FORD branch

Result continuities

  • Project

    <a href="/en/project/LM2015085" target="_blank" >LM2015085: CERIT Scientific Cloud</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Others

  • Publication year

    2016

  • Confidentiality

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

Data specific for result type

  • Article name in the collection

    Proceedings of the 2016 European Simulation and Modelling Conference

  • ISBN

    9789077381953

  • ISSN

  • e-ISSN

  • Number of pages

    8

  • Pages from-to

    267-274

  • Publisher name

    EUROSIS - ETI

  • Place of publication

    Ghent, Belgicko

  • Event location

    Las Palmas, Španielsko

  • Event date

    Oct 25, 2016

  • Type of event by nationality

    WRD - Celosvětová akce

  • UT code for WoS article