Beta-lactamase proteins are among the most prominent causes of antibiotic resistance. These enzymes confer resistance to beta lactam antibiotics, which are commonly used [...]

We present an order N method for calculating electrostatic interactions that has been integrated into the molecular dynamics portion of the TINKER Molecular Modeling pack[...]

The main objective of this dissertation is to study the thermal and mechanicalproperties of two dimensional materials. For this purpose, we use and combine atomiclevel si[...]

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[...]

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[...]

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[...]