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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

  • DOI - Digital Object Identifier

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

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

  • ISSN

    1211-5894

  • e-ISSN

  • Number of pages

    1

  • Pages from-to

    47

  • Publisher name

    CSCA - Czech and Slovak Crystallographic Association

  • Place of publication

    Praha

  • Event location

  • Event date

  • Type of event by nationality

  • UT code for WoS article