Molecular modeling has proved an indispensible tool in exact science research utilizing tested computational theories. One important area of application of molecular modeling is in the physics discipline. It has been used extensively in understudying some physics based principles which have often proved difficult to unravel by laboratory experimental studies. Use is made of theories and models like density functional theory, molecular mechanics method, Thomas Fermi model and molecular dynamics. Several computer softwares have been employed in physics-based modeling and include: Ascalaph, BOSS, CHARMM, COSMOS, Ghemical, GROMOS, GROMACS, MDynaMix, NAMD, STR3DI32, TINKER, Zodiac, X-PLOR.