DELE NEHEMIAH OSHOGWE

Molecular dynamics and simulations are a vital tool used for the description of molecules in terms of their shapes, bonds, length, dihedrals and molecular structure in space. Molecules that exist tends to undergo some discrete changes when subjected to a particular environment. This changes in molecules over the time defines the final or ultimate state in which the molecule can or will exist. One of such molecules which could be simulated is Myosin. Myosin is a rotor protein molecule responsible for muscle contraction of bio-organisms. Considering its aid in kinetic activities, it is therefore a significant molecule to study and investigate under molecular dynamics and simulations. In this study, we are to carry out molecular dynamics simulation on myosin molecule using the Avogadro software, by importing the molecule, visualising, optimising its geometry and carrying out its energy minimisation. The results show that the minimised energy is the same for any time steps used. Also, the time steps used affects the time taken for the simulation to complete. Molecular dynamics simulation of myosin molecule is very paramount in aiding scientist on how drug and bio-supplement should be modelled to suite the biological systems they are to be used on.