Molecular systems consist of a vast number of particles whose physical movements can be studied under molecular dynamics. This book is a compilation of the productive functions of molecular dynamics simulations to resolve a broad variety of technical and production complications. The data in this book presents the progress of molecular dynamics recreations in various fields of science and technology, such as nanotechnology, energy research, and environmental science, due to the progress of new dynamics conjectures and the astonishing power of today's technology. This book begins by introducing molecular dynamics simulations, and then, demonstrates the computer research done by means of molecular dynamics simulations in the researches of artificial and natural macromolecules. This book also deals with a lot of other related topics, such as difficult development and dynamics of polymers like DNA, RNA, etc.