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8 791 (0,289s) •

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 s...

CF - Fyzikální chemie a teoretická chemie

  • 2013 - 2015
    • •
  • 1 154 tis. Kč
    • •
  • 1 154 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 mechanism of the transpor...

BO - Biofyzika

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

Experimental and computer modeling diffusion of low-molecular solutes in polyelectrolyte gel ? based carriers. (GPP106/11/P697)

and computer simulation of transport in proposed systems. In experimental part of measured data will utilize computer simulation to describe the kinetics of interactionThe project deals with a diffusion of low-

CF - Fyzikální chemie a teoretická chemie

  • 2011 - 2013
    • •
  • 972 tis. Kč
    • •
  • 972 tis. Kč
    • •
  • GA ČR
Project

Chemistry at atmospheric surfaces Molecular level investigation usány laboratory experiments and computer simulations (ME09064)

techniques, theoretical calculations and computer simulations. The IOCB research team in Prague, whose expertise is in molecular simulations, will in close collaboration with the experimentalists at University of ...

CF - Fyzikální chemie a teoretická chemie

  • 2009 - 2012
    • •
  • 1 076 tis. Kč
    • •
  • 1 076 tis. Kč
    • •
  • MŠMT
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

Computational study of interactions of organic matter and biomolecules with mineral surfaces (GA13-08651S)

molecular mechanics, molecular dynamics and ab initio techniques. The simulation outputsThe project is focused on computer modeling of interactions of organic simulation results will be linked with experi...

CF - Fyzikální chemie a teoretická chemie

  • 2013 - 2016
    • •
  • 3 570 tis. Kč
    • •
  • 3 570 tis. Kč
    • •
  • GA ČR
Project

Structure and dynamics of DNA. Advanced computational studies. (GAP208/11/1822)

-of-the-art theoretical (computational) approaches: advanced quantum chemical (QM) calculations and explicit solvent molecular dynamics (MD) simulations. The studied issues molecules (G-DNA and i-DNA) using MD simulatio...

CF - Fyzikální chemie a teoretická chemie

  • 2011 - 2015
    • •
  • 4 129 tis. Kč
    • •
  • 4 129 tis. Kč
    • •
  • GA 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

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

Enhanced Sampling Simulations for Complex Systems (GA15-17269S)

The major drawback of molecular simulations is their high computational cost. Therefore it is not possible to routinely simulate processes such as protein folding makes simulation more efficient and predic...

CF - Fyzikální chemie a teoretická chemie

  • 2015 - 2016
    • •
  • 1 642 tis. Kč
    • •
  • 1 642 tis. Kč
    • •
  • GA ČR
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