Guided Optimization Method for Fast and Accurate Atomic Charges Computation

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Guided Optimization Method for Fast and Accurate Atomic Charges Computation

Popis výsledku v původním jazyce

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).

Název v anglickém jazyce

Guided Optimization Method for Fast and Accurate Atomic Charges Computation

Popis výsledku anglicky

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).

Druh

D - Stať ve sborníku

CEP obor

IN - Informatika

OECD FORD obor

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Projekt

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

Návaznosti

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

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název statě ve sborníku

Proceedings of the 2016 European Simulation and Modelling Conference

ISBN

9789077381953

ISSN

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e-ISSN

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Počet stran výsledku

8

Strana od-do

267-274

Název nakladatele

EUROSIS - ETI

Místo vydání

Ghent, Belgicko

Místo konání akce

Las Palmas, Španielsko

Datum konání akce

25. 10. 2016

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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