Author/Authors :
Stefano Alcaro، نويسنده , , Andrea Tafi، نويسنده , , Francesco Ortuso، نويسنده , , Lucyna A. Wo niak، نويسنده , , Eszter Gacs-Baitz، نويسنده , , Maurizio Botta، نويسنده ,
Abstract :
A preliminary MMFF implementation of selenium atom parameters necessary to model the nucleoside 1 is reported. X-ray structures of two compounds 1 and 2 have been used as references. Ab initio methods have been adopted for checking torsional energy profile and charge distribution. Monte Carlo calculations and energy minimization in solvation complete the conformational search.
