Molecular Mechanics Force Field Parameterization of Thiacalix[4]arene Molecules via Quantum Mechanical Calculations
The result's identifiers
Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Molecular Mechanics Force Field Parameterization of Thiacalix[4]arene Molecules via Quantum Mechanical Calculations
Original language description
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
Czech name
Parametrizace silového pole pro Thiacalix[4]areny
Czech description
Parametrizace silového pole pro Thiacalix[4]areny
Classification
Type
D - Article in proceedings
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LN00A016" target="_blank" >LN00A016: BIOMOLECULAR CENTER</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2004
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
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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Number of pages
1
Pages from-to
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Publisher name
Wroclav University of Technology, Poland
Place of publication
Wroclaw, Poland
Event location
Wroclaw University of Technology, Poland
Event date
Sep 16, 2004
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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