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9 222 (0,125s) •

Project

Molecular dynamics simulations of RNA from static structures to molecular ensembles (GA23-05639S)

of RNA molecules and protein-RNA complexes using atomistic molecular dynamics (MD) simulations. We aim to obtain complete picture of free-energy landscapes of small, it is imperative to study not only static RNA structures...

Biophysics

  • 2023 - 2025
    • •
  • 6 892 tis. Kč
    • •
  • 6 892 tis. Kč
    • •
  • GA ČR
Project

Molecular modeling of RNA molecules and their complexes the role of structural dynamics (GA20-16554S)

Explicit solvent molecular dynamics simulations will be carried out for a broad ensemble-averaged picture of the molecular recognition. Structural dynamics dynamics, local substates and partial di...

Biochemistry and molecular biology

  • 2020 - 2022
    • •
  • 5 727 tis. Kč
    • •
  • 5 727 tis. Kč
    • •
  • GA ČR
Project

Protein computer modeling and molecular dynamics simulation (1ET400110403)

structure modelling and of the molecular dynamics simulation equipped with and adequate and molecular dynamics. The practical goal will be a contribution to understanding of the molecular mechani...

BO - Biofyzika

  • 2004 - 2007
    • •
  • 2 040 tis. Kč
    • •
  • 2 040 tis. Kč
    • •
  • AV ČR
Project

Investigation of the tear film lipid layer at the molecular level – molecular dynamics simulations and experiments employing model lipid films (GA15-14292S)

disorder. Coarse grained molecular dynamics simulations will be employed to unravel how individual TFLL components affect its structure and stability. Computer simulationsThe project aims at getting a molecula...

CF - Fyzikální chemie a teoretická chemie

  • 2015 - 2016
    • •
  • 2 317 tis. Kč
    • •
  • 2 317 tis. Kč
    • •
  • GA ČR
Project

Dynamics and (Photo)Chemistry of Pollutants at the Ice/Air and Water/Air Interfaces by Experiment and Theory (GA15-12386S)

calculations, and molecular dynamics simulations using both classical and path-integral-of-the-art non-adiabatic ab initio molecular dynamics simulations.The project focuses on molecular...

CF - Fyzikální chemie a teoretická chemie

  • 2015 - 2017
    • •
  • 10 826 tis. Kč
    • •
  • 10 826 tis. Kč
    • •
  • GA ČR
Project

Molecular Dynamics Simulations of Annealed Polyelectrolytes (KJB401110701)

The aim of the project is to study weak polyelectrolytes (PEs) using molecular dynamics (MD) simulations. Weak PEs have peculiar properties and many applications a tool for simulating weak PEs because the mobility ...

CD - Makromolekulární chemie

  • 2007 - 2009
    • •
  • 998 tis. Kč
    • •
  • 998 tis. Kč
    • •
  • AV ČR
Project

Correction of molecular mechanics potentials of drug-like molecules by property map (GA19-16857S)

Molecular dynamics simulation shows a great potential in drug design and other computational cost and by low accuracy of molecular mechanics potentials, especially inspired by our results from development of new

Physical chemistry

  • 2019 - 2021
    • •
  • 4 519 tis. Kč
    • •
  • 4 087 tis. Kč
    • •
  • GA ČR
Project

Photochemical mechanisms studied by means of quantum chemistry, quantum dynamics and molecular simulations Method developement and applications (GP203/07/P449)

and application of the ab initio quantum molecular dynamics method. In this approach combination of quantum chemistry and molecular dynamics. The nuclear quantum dynamics is simulated without pri...

CF - Fyzikální chemie a teoretická chemie

  • 2007 - 2009
    • •
  • 675 tis. Kč
    • •
  • 675 tis. Kč
    • •
  • GA ČR
Project

Elucidating the role of dynamic tunnels in enzyme catalysis simulations and fluorescence experiments (GA16-06096S)

properties and dynamics of functionally relevant tunnels. First, we will generate molecular dynamics simulations of enzymes with known relevant tunnels. Then we – tunnels. Geometry, physico-chemical properties and...

BO - Biofyzika

  • 2016 - 2018
    • •
  • 9 133 tis. Kč
    • •
  • 8 892 tis. Kč
    • •
  • GA ČR
Project

Lung surfactant under oxidative stress molecular dynamics simulations and Langmuir film experiments (GA17-06792S)

molecular dynamic simulations together with experimental Langmuir balance measurements project is aimed at explaining molecular-level consequences of oxidative stress......

CF - Fyzikální chemie a teoretická chemie

  • 2017 - 2021
    • •
  • 6 164 tis. Kč
    • •
  • 5 975 tis. Kč
    • •
  • GA ČR
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