Parametrizace silového pole pro Thiacalix[4]areny

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F04%3A00010551" target="_blank" >RIV/00216224:14310/04:00010551 - 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

Molecular Mechanics Force Field Parameterization of Thiacalix[4]arene Molecules via Quantum Mechanical Calculations

Popis výsledku v původním jazyce

Molecular mechanics is very fast and widely used method to study systems ranging from small molecules to biomolecules even in explicit solvent. Method is based on empirical relationship (so-called force field) between the energy of a system and its configuration and topology. The parameterization of force fields is one of challenging problems in computational chemistry because, in majority cases, parameters are required to be transferable from a system to another one. However, this can be a potential source of errors in the case when more precise calculations are needed. The aim of this work is to improve existing force field parameters for thiacalix[4]arene molecule to obtain better agreement between molecular mechanics and quantum mechanics calculations and to use the new parameters in subsequent free energy calculations. A parameterization method used is based on an optimization process, where a well-defined error function, which measures differences between results of molecular mec

Název v anglickém jazyce

Molecular Mechanics Force Field Parameterization of Thiacalix[4]arene Molecules via Quantum Mechanical Calculations

Popis výsledku anglicky

Molecular mechanics is very fast and widely used method to study systems ranging from small molecules to biomolecules even in explicit solvent. Method is based on empirical relationship (so-called force field) between the energy of a system and its configuration and topology. The parameterization of force fields is one of challenging problems in computational chemistry because, in majority cases, parameters are required to be transferable from a system to another one. However, this can be a potential source of errors in the case when more precise calculations are needed. The aim of this work is to improve existing force field parameters for thiacalix[4]arene molecule to obtain better agreement between molecular mechanics and quantum mechanics calculations and to use the new parameters in subsequent free energy calculations. A parameterization method used is based on an optimization process, where a well-defined error function, which measures differences between results of molecular mec

Druh

D - Stať ve sborníku

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LN00A016" target="_blank" >LN00A016: BIOMOLEKULÁRNÍ CENTRUM</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2004

Kód důvěrnosti údajů

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

Název statě ve sborníku

Modelling and Design Of Molecular Materials, Book of Abstracts

ISBN

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ISSN

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e-ISSN

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Počet stran výsledku

1

Strana od-do

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Název nakladatele

Wroclav University of Technology, Poland

Místo vydání

Wroclaw, Poland

Místo konání akce

Wroclaw University of Technology, Poland

Datum konání akce

16. 9. 2004

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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