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5 904 (0,11s) •

Project

Efficient free energy and enhanced sampling calculations of protein-­‐protein interactions (GF15-34684L)

In the current proposal, an international, interdisciplinary team of researchers suggests to develop the efficient free energy methods and enhanced sampling tools to compute the binding free energy for complex prot...

CF - Fyzikální chemie a teoretická chemie

  • 2015 - 2017
    • •
  • 6 221 tis. Kč
    • •
  • 6 221 tis. Kč
    • •
  • GA ČR
Project

Potential energy surfaces and free energy surfaces of floppy systems (IAA4040904)

Thermodynamic characteristic of floppy systems (molecular clusters, biomolecules) will be calculated using computer simulations in the canonical, microcanonical and grand canonical ensembles, as well as using methods of classical statistical...

CF - Fyzikální chemie a teoretická chemie

  • 1999 - 2003
    • •
  • 3 261 tis. Kč
    • •
  • 1 492 tis. Kč
    • •
  • AV ČR
Project

Structure and dynamics of animo acids (GA203/98/1166)

Potential energy surface of small amino acids will be studied using ab initio quantum chemical methods covering corelation energy. Entropy and free energy will be used in computer simulations of free e...

CF - Fyzikální chemie a teoretická chemie

  • 1998 - 2000
    • •
  • 1 880 tis. Kč
    • •
  • 1 234 tis. Kč
    • •
  • GA ČR
Project

Influence of the Enviroment on the Stability and Geometry of DNA Building Blocks (KJB400550518)

approaches. After detailed exploration of potential nad free energy surfaces of complexes initio level. Geometries and exact values of interaction energies will be obtained and the calculated IR spectra will be co...

CF - Fyzikální chemie a teoretická chemie

  • 2005 - 2007
    • •
  • 785 tis. Kč
    • •
  • 785 tis. Kč
    • •
  • AV ČR
Project

Theoretical study of potential and free energy surfaces of DNA base pairs in vacuum and in water phase by means of molecular dynamics simulations (GA203/99/P049)

for large molecules than a few base pairs and the possibilities to use them to calculate statistical and thermodynamic properties (like free energy surface) are very limited. Molecular dynamics simulations, on the other ha...

CF - Fyzikální chemie a teoretická chemie

  • 1999 - 2001
    • •
  • 710 tis. Kč
    • •
  • 643 tis. Kč
    • •
  • GA ČR
Project

Calculations and analyses of high resolution microwave spectra of species of atmospheric and astrophysical interest (GP203/09/P306)

atmosphere and in the interstellar medium. It includes calculations of fine and hyperfine (CCSD(T) and MRCI) will be used for calculating electronic structures, rotational-vibrational energy levels, and fine and hyperfine ...

CF - Fyzikální chemie a teoretická chemie

  • 2009 - 2012
    • •
  • 1 767 tis. Kč
    • •
  • 1 767 tis. Kč
    • •
  • GA ČR
Project

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

makes simulation more efficient and predicts the free energy surface, i.e a free energy surface by a series of landmark structures. The proposed methods for efficient parallelisation of the calculation. T...

CF - Fyzikální chemie a teoretická chemie

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

Superhydrophobic materials based on heteroboroxines (GA23-06548S)

energy will be calculated.-free superhydrophobic materials. The HBOs will be also used for preparation of HBOs. Finally, the water contact angle will be measured to find new fluorine-free......

Inorganic and nuclear chemistry

  • 2023 - 2025
    • •
  • 5 886 tis. Kč
    • •
  • 5 886 tis. Kč
    • •
  • GA ČR
Project

Method of process assessment by calculation of system primary energy requirements (GA103/07/1546)

of  a criterion "primary energy factor" for process assessment. As the calculation of primary easy the calculation of primary energy factors for Czech users. Output of the project will be:Presentation of a primary...

JE - Nejaderná energetika, spotřeba a užití energie

  • 2007 - 2007
    • •
  • 980 tis. Kč
    • •
  • 900 tis. Kč
    • •
  • GA ČR
Project

Systematic mapping of the conformational space of short peptides through molecular dynamics simulation - a way to understanding of protein structure formation. (LH11020)

term in the empirical force field functional form and free energy surfaces where X and Y means one of 20 L-amino acids composing proteins. The calculations will be based on the knowledge of the accurate ab initio potential...

CF - Fyzikální chemie a teoretická chemie

  • 2011 - 2014
    • •
  • 1 660 tis. Kč
    • •
  • 1 660 tis. Kč
    • •
  • MŠMT
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