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4 677 (0,098s) •

Project

Fixed-node diffusion Monte Carlo as a benchmark method for large noncovalent systems (GJ18-24321Y)

for noncovalent interactions, identification and conceptual understanding of the key error input wave functions (FNDMC) reached high accuracy in computations of noncovalent interaction energies, comparable to „gol...

Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

  • 2018 - 2022
    • •
  • 5 436 tis. Kč
    • •
  • 5 436 tis. Kč
    • •
  • GA ČR
Project

In silico drug design based on advanced semiempirical quantum mechanical methods accurately describing noncovalent interactions (GAP208/11/0295)

Develop fast and accurate methods for computer-aided design of new drugs based on semi-empirical quantum chemical methods PM6-DH2 correctly describing the various types of non-covalent interactions. Besides interaction enthalpy and ...

CF - Fyzikální chemie a teoretická chemie

  • 2011 - 2011
    • •
  • 1 000 tis. Kč
    • •
  • 1 000 tis. Kč
    • •
  • GA ČR
Project

VŠCHT - Setnička Study of conformational changes of optically active molecules induced by noncovalent interactions using vibrational circular dichroism spectroscopy (LZ1K03012)

Structural studies of optically active molecules and their conformational changes induced by noncovalent interactions are becoming most important in the biological process descriptions. Because of complex compounds, application ...

CB - Analytická chemie, separace

  • 2003 - 2005
    • •
  • 837 tis. Kč
    • •
  • 401 tis. Kč
    • •
  • MŠMT
Project

Efficient quantum-mechanical model for noncovalent interactions in large molecular systems (GJ16-11321Y)

that matters most in large systems – in the description of noncovalent interactions interactions. Combined with improved dispersion and repulsion corrections, it should......

CF - Fyzikální chemie a teoretická chemie

  • 2016 - 2018
    • •
  • 4 755 tis. Kč
    • •
  • 4 755 tis. Kč
    • •
  • GA ČR
Project

Controlling structure and function of biomolecules at the molecular scale theory meets experiment (GBP208/12/G016)

of noncovalent interactions in extended systems. The methodology will be applied to systems in which the noncovalent interactions play a crucial role in controlling (quasi interactions and in silico desig...

CF - Fyzikální chemie a teoretická chemie

  • 2012 - 2018
    • •
  • 114 429 tis. Kč
    • •
  • 114 429 tis. Kč
    • •
  • GA ČR
Project

Control of electronic properties of metal-containing molecules through their noncovalent interactions with solvents, ligands and 2D nanosystems (GX19-27454X)

The project aims to develop new materials to control structural and electronic properties of metal-containing molecules via i) noncovalent physisorption onto 2D, solvents and various ligands as “noncovalent tuners” of electronic, ma...

Inorganic and nuclear chemistry

  • 2019 - 2023
    • •
  • 53 171 tis. Kč
    • •
  • 48 635 tis. Kč
    • •
  • GA ČR
Project

Getting stronger together exo-substituted heteroboranes and their adducts as suitable motifs for exploration of non-covalent interactions (GA17-08045S)

that a plethora of nonclassical noncovalent interactions play a dominant role. A recent, As) will be screened using computations to clasify various noncovalent interactions. The selected of the crystal packing wil...

CF - Fyzikální chemie a teoretická chemie

  • 2017 - 2019
    • •
  • 8 982 tis. Kč
    • •
  • 8 638 tis. Kč
    • •
  • GA ČR
Project

The selected aspects of molecular ecology of Lyme borreliosis (IAA6022001)

Protein-carbohydrate interactions are the example of noncovalent type of interactions which are taking place during transmission of infective agents by vectors on the molecular level. They represent the important aspect of ...

EE - Mikrobiologie, virologie

  • 2000 - 2002
    • •
  • 6 896 tis. Kč
    • •
  • 1 696 tis. Kč
    • •
  • AV ČR
Project

Non-covalent DNA recognition strategies for design and synthesis of new metallo-drugs (1P05OC072)

procural of specific and easily modifiable structures for location of group capable of noncovalent bond to DNA...

FR - Farmakologie a lékárnická chemie

  • 2005 - 2006
    • •
  • 705 tis. Kč
    • •
  • 522 tis. Kč
    • •
  • MŠMT
Project

Supramolecular systems with natural compounds as modificators of funkction (NPFM-II) (OC08043)

Target of the projectu is to contribute, in the range of international collaboration scheme of COST to the rational design, creation, synthesis and study of new noncovalent chemical compounds and aggregates with selected funkctions and selfa...

CC - Organická chemie

  • 2008 - 2009
    • •
  • 822 tis. Kč
    • •
  • 750 tis. Kč
    • •
  • MŠMT
  • 1 - 10 out of 4 677