The content of the textbook is the theories of computation and methods of simulating molecular systems, from isolated molecules to biopolymer systems. It is aimed at undergraduate students, graduate students, prospective doctoral students, and researchers who are interested in quantum mechanical theories and their applications, as well as simulation methods of condensed phase and their applications, with an emphasis on computational biology, molecular biophysics, and computational drug design. Therefore, the textbook will be of interest to students and scientists in the fields of Chemistry, Physics, Materials Science, Chemical Engineering, Biology, Biochemistry, and relevant research Institutes.

The purpose of writing was to create a reference book and not to teach quantum mechanics, statistical mechanics, biophysics, etc. Effort was made to make the content accessible to a wide audience, knowing the lack of familiarity with mathematics by many scientists. This does not mean that the content is descriptive, but it includes the necessary mathematical formalism for describing the various theories and methods. 

Each chapter includes a large number of bibliographic references. Over 50 Greek scientists from Greece and abroad, chemists, chemical engineers, physicists, mathematicians, biologists, with research interests in fluid system simulations, materials science, computational biochemistry and biophysics, statistical mechanics, computational biology, and computational drug design, have read and reviewed the chapters of the textbook.