How to deal with the long-range electrostatic interactions theoretically and computationally has been well studied due to their importance in biological processes and tim[...]

Beta-lactamase is a protein which is produced in bacteria and is a primary cause of antibiotic resistance to Beta Lactam antibiotics. Beta Lactams are among the most comm[...]

In this dissertation, we mainly discuss the image approximation methods to the reaction field and their applications to electrostatic interactions in molecular dynamics s[...]

Part I: Study of fracture properties of graphene--like two--dimensional materials using molecular dynamics (MD) simulationsGraphene is a monoatomic thick sheet of sp2-hyb[...]