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288 (0,151s) •

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

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

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

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

The conformational changes of the reactive center of Photosystem II (PSII RC) will be studied by means of molecular dynamics simulations with new parameterization of the empirical forcefield based on the determination of polarized atomic charges usin...

BO - Biofyzika

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

Theoretical study of photochemical processes on ice surface (7AMB12FR016)

. Development of the QM/MM protocols for extended systems in the excited state...

CF - Fyzikální chemie a teoretická chemie

  • 2012 - 2013
    • •
  • 148 tis. Kč
    • •
  • 148 tis. Kč
    • •
  • MŠMT
Project

Computational Design of Minimalistic Metallopeptides ‘En Route’ to Disentangling the Catalytic Power of Metalloproteins (GA14-31419S)

QM or QM/MM(MD) programs will be coded and these programs will be used to verify...

CF - Fyzikální chemie a teoretická chemie

  • 2014 - 2016
    • •
  • 4 008 tis. Kč
    • •
  • 4 008 tis. Kč
    • •
  • GA ČR
Project

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

The objective of the project is the quantitative evaluation of the amino acid affinity towards the selected transition metals (Co, Ni, Cu, Zn, Cd, Hg). Such primary results would be useful for a large number of scientists studying the interactions of...

CF - Fyzikální chemie a teoretická chemie

  • 1998 - 1999
    • •
  • 1 915 tis. Kč
    • •
  • 391 tis. Kč
    • •
  • AV ČR
  • 1 - 10 out of 288