MOLECULAR DYNAMICS SIMULATION AS TOOL TO STUDY BIOLOGICAL MOLECULES
Alina BUŢU
*, Marian BUŢU
**
* National Institute of Research and Development for Biological Sciences, Bucharest
** GRS COMMUNICATION, Bucharest
Abstract. In this paper are expose some basic principles of use Molecular Dynamics to understanding biological molecules and their environments. Molecular Dynamics is a technique for computer simulation of complex systems, modelled at the atomic level. The equations of motion are solved numerically to follow the time evolution of the system, allowing the derivation of kinetic and thermodynamic properties of interest by means of "computer experiments".