All

What are you looking for?

All
Projects
Results
Organizations

Quick search

  • Projects supported by TA ČR
  • Excellent projects
  • Projects with the highest public support
  • Current projects

Smart search

  • That is how I find a specific +word
  • That is how I leave the -word out of the results
  • “That is how I can find the whole phrase”
EN
ČeštinaEnglish

Filters

1 653 (0,077s) •

Project

Structure and dynamics of organometallic complexes in bio-environment. (GA16-06240S)

processes. Quantum mechanical methods combined with molecular mechanics (QM/MM programs QMS designed for such MD QM/MM simulations, will be used for the electronic......

CF - Fyzikální chemie a teoretická chemie

  • 2016 - 2020
    • •
  • 4 989 tis. Kč
    • •
  • 4 188 tis. Kč
    • •
  • GA ČR
Project

Theoretical Study of Photosyntetic Processes in Photosystem II (GA15-12816S)

of the empirical forcefield based on the determination of polarized atomic charges using the QM/MM method and the method of induced charges. The electron transfer (ET) rates the photosynthetic reaction will be subsequently calc...

BO - Biofyzika

  • 2015 - 2019
    • •
  • 2 007 tis. Kč
    • •
  • 2 007 tis. Kč
    • •
  • GA ČR
Project

Photochemical reactions in complex environments Theoretical study (ME08086)

Development of methods of ab initio quntum molecular dynamics and application on biologically or chemically relevant systems....

CF - Fyzikální chemie a teoretická chemie

  • 2008 - 2012
    • •
  • 1 091 tis. Kč
    • •
  • 1 091 tis. Kč
    • •
  • MŠMT
Project

DFT and DFT/MM study of the structure and properties of zeolites. (IAA400400908)

Computational methodology will be developed and tested and subsequently applied to model structure, properties and catalytic activity of catalytically important systems based on zeolites. Selected embedding schemes combining different high and low me...

CF - Fyzikální chemie a teoretická chemie

  • 2009 - 2011
    • •
  • 4 197 tis. Kč
    • •
  • 4 197 tis. Kč
    • •
  • AV ČR
Project

Grand-canonical description of the chemical reactions at constant pH. (GA23-06909S)

and biochemical processes. Quantum mechanical methods combined with molecular modeling (QM/MM of TrxR reductase by Au (I) complexes are planned and compared by QM/MM.......

Physical chemistry

  • 2023 - 2025
    • •
  • 7 197 tis. Kč
    • •
  • 6 645 tis. Kč
    • •
  • GA ČR
Project

Investigating the Symmetric Allosteric Mechanism of Hexameric Escherichia coli Arginine Repressor using Computational Simulations (GA13-21053S)

. Molecular dynamics simulations, umbrella sampling, QM/MM calculations, ligand docking...

CF - Fyzikální chemie a teoretická chemie

  • 2013 - 2018
    • •
  • 3 883 tis. Kč
    • •
  • 3 883 tis. Kč
    • •
  • GA ČR
Project

Study of the dynamics of active sites of crystalline nanoporous alumosilicates employing molecular modeling (GA203/09/1627)

Goal of the project is to develop using molecular modeling supported by FTIR experiments credible descriptions of cationic centers in the nanoporous aluminosilicate catalysts and use the acquired knowledge hotspots in studies of catalytic reactions o...

CF - Fyzikální chemie a teoretická chemie

  • 2009 - 2011
    • •
  • 5 738 tis. Kč
    • •
  • 5 738 tis. Kč
    • •
  • GA ČR
Project

A Combined QM/MM Calculations of Metal-Peptide Interactions (IAA4055801)

the empirical potential functions for transition metals. For our purposes, the calculated...

CF - Fyzikální chemie a teoretická chemie

  • 1998 - 1999
    • •
  • 1 915 tis. Kč
    • •
  • 391 tis. Kč
    • •
  • AV ČR
Project

Theoretical study of interactions of transition metal ions with zeolites (GA203/00/0637)

chemistry. The structure and coordination information for 0 K will be obtained at the QM/MM level. These data will be used for fitting the interatomic potential functions will be calculated. Due to the size of these system...

CF - Fyzikální chemie a teoretická chemie

  • 2000 - 2002
    • •
  • 1 003 tis. Kč
    • •
  • 582 tis. Kč
    • •
  • GA ČR
Project

NMR crystallography of extraframework sites in silicon rich zeolites (IAA400400904)

of high resolution solid state NMR spectroscopy and quantum-chemical calculations...

CF - Fyzikální chemie a teoretická chemie

  • 2009 - 2013
    • •
  • 7 360 tis. Kč
    • •
  • 7 360 tis. Kč
    • •
  • AV ČR
  • 1 - 10 out of 1 653