Project information
Structure and Dynamics of Amino Acids

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.