MODELLING CONFORMATIONAL CHANGES USING METADYNAMICS IN ESSENTIAL COORDINATES
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F07%3A00019135" target="_blank" >RIV/60461373:22330/07:00019135 - 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
MODELLING CONFORMATIONAL CHANGES USING METADYNAMICS IN ESSENTIAL COORDINATES
Original language description
Accurate modelling of conformational changes in biomacromolecules is fundamental for understanding the role of protein motions in catalysis, allosteric effect, induced fit, molecular motors, folding, unfolding, misfolding and many other processes. However, conformational motions are often not accessible by means of standard molecular dynamics simulation because of time-consuming nature of this method. Moreover, standard molecular dynamics simulation does not provide any quantitative information about free energy changes. The recently introduced method of metadynamics [1] makes possible to explore a free energy surface of a molecular system in the space of collective variables. These collective variables are parameters that determine the progress alongthe modelled conformational (or other chemical) change. Parameters such as distances between two atoms or dihedral angles are often used as collective variables. The choice of these collective variables is usually intuitive and a matter o
Czech name
MODELOVÁNÍ KONFORMAČÍCH ZMĚN POMOCÍ METADYNAMIKY V ESENCIÁLNÍCH SOUŘADNICÍCH
Czech description
Konformační změny byly modelovány pomocí metadynamiky v esenciálních souřadnicích
Classification
Type
D - Article in proceedings
CEP classification
CE - Biochemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/KJB500500512" target="_blank" >KJB500500512: Structural studies of beta-galactosidase from psychrotrophic microorganisms; analysis of biologically and technologically significant complexes</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2007
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Materials Structure
ISBN
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ISSN
1211-5894
e-ISSN
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Number of pages
1
Pages from-to
47
Publisher name
CSCA - Czech and Slovak Crystallographic Association
Place of publication
Praha
Event location
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Event date
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Type of event by nationality
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UT code for WoS article
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