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6 464 (0,12s) •

Project

Analysis and sampling of molecular simulations by adversarial autoencoders (GA22-29667S)

Significant acceleration of molecular simulations would enable their higher to the necessity to use slow simulation steps. The goal of this project is to address algorithm. This algorithm will be applied to analyze the ...

Physical chemistry

  • 2022 - 2024
    • •
  • 5 188 tis. Kč
    • •
  • 4 685 tis. Kč
    • •
  • GA ČR
Project

Autoencoders for multiscale modelling (LTC18074)

in molecular simulation by acting on selected degrees of freedom. These degrees of freedom-dimensional map of molecular structures. Finally, metadynamics will be used to simulate. Biomolecular simulations...

Biochemistry and molecular biology

  • 2018 - 2020
    • •
  • 692 tis. Kč
    • •
  • 692 tis. Kč
    • •
  • MŠMT
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 simulat...

Physical chemistry

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

Prediction of Solubility for Large Molecules in Solvents by Parallelized Molecular Simulation Methods (IAA4072309)

We will develop parallelized simulation methods for calculation of chemical potential of large molecules. The parallelized simulation method will be developed on the basis of advanced simulation methods such as the Kirkwood...

CF - Fyzikální chemie a teoretická chemie

  • 2003 - 2005
    • •
  • 1 529 tis. Kč
    • •
  • 1 309 tis. Kč
    • •
  • AV ČR
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 with experimental laboratories, with the aim to integrate MD s...

Biophysics

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

Molecular description of phenomena in electrical double layer - prediction and interpretation of experimental data by computer simulations (GA17-10734S)

, but molecular understanding of the complex phenomena occurring at the electric double layer is not always unambiguous. Molecular simulations can provide valuable details linking structure, dynamics, and yielding simul...

CF - Fyzikální chemie a teoretická chemie

  • 2017 - 2019
    • •
  • 2 260 tis. Kč
    • •
  • 2 062 tis. Kč
    • •
  • GA ČR
Project

Applicationof advanced simulation methods for studying the structure, physico-chemical properties, and preparationof composites and nanomaterials (1ET400720409)

The project deals with the development and subsequent applications of new methods and algoritms for computer modeling and molecular simulations in material research, particularly for utilization of nanomaterials as nanoreactors. The...

BM - Fyzika pevných látek a magnetismus

  • 2004 - 2008
    • •
  • 2 226 tis. Kč
    • •
  • 2 226 tis. Kč
    • •
  • AV 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 of charge...

CD - Makromolekulární chemie

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

Molecular simulations at extreme experimental conditions Application of advanced methods to geochemistry (1ET400720507)

The project deals with the development and subsequent applications of new methods and algoritms for computer modeling and molecular simulations in geochemistry, particularly for geological fluid systems at extreme experimental condi...

DD - Geochemie

  • 2005 - 2009
    • •
  • 2 000 tis. Kč
    • •
  • 2 000 tis. Kč
    • •
  • AV ČR
Project

Study of electrowetting Open statistical ensemble computer simulations of aqueous electrolytes in confined geometry and electric field (GP13-35793P)

The proposed project aims at improving an understanding of phenomena observed at liquid-solid interfaces in the presence of an external electric field at molecular level. For this purpose, a novel efficient method for computer simulation...

CF - Fyzikální chemie a teoretická chemie

  • 2013 - 2015
    • •
  • 1 154 tis. Kč
    • •
  • 1 154 tis. Kč
    • •
  • GA ČR
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