Project information

Structure and Dynamics of Amino Acids

Investor logo
Project Identification
GA203/98/1166
Project Period
1/1998 - 1/2000
Investor / Pogramme / Project type
Czech Science Foundation
MU Faculty or unit
Faculty of Informatics
Project Website
http://www.fi.muni.cz/usr/mejzlik/structure.html.cz
Cooperating Organization
J. Heyrovský Institute of Physical Chemistry of the ASCR, v. v. i.
Technical University Munich

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 determined using rigid rotor - harmonic oscillator approximations. Ab initio surface will b e used for reparametrisation and/or design of empirical potential. This potential will be used in computer simulations of free energy surfaces of amino acids studied. Verification of potential found will be done by comparing calculated vibration frequenc ies, ionization potentials and electron affinities of selected amino acids with the respective experimental values obtained from photoelectron spectroscopy. Potential obtained will be used for generating potential energy and free energy surfaces of pepti des.