MOLECULAR DYNAMIC SIMULATION OF OLIGOPEPT IDES .1. CALCULATION OF CONFORMATIONAL SUBSTATES PROBABILITY FUNCTIONS BY USING LONG TRAJECTORIESAND HIGH-TEMPERATURE METHOD

The method of molecular dynamics investigations of the particularities of macromolecule physical-chemical properties is discussed. The resul ts, obtained from the calculations of modified dipeptides in different regimes (different temperatures, length of trajectories and ways of t hermostat simulation) are compared. The optimal conditions for this pe ptides calculations are determined: collisional dynamics regime, traje ctories not less than 5000 ps, temperature about 1000 K. In this case the figurative point is able to scan the molecule configuration space and the statistically reliable results could be obtained.