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
—