Understanding Molecular Simulation

Credits: 6

Semester: 3

Course: Elective

Objectives

Students will learn models of organization of scientific research; methods of carrying out research work that is necessary for solving engineering, analytical and scientific problems; the practical aspects of project and production-technological activities within the framework of their specialization; the stages of building mathematical models, for subsequent use on a computer, taking into account existing methods, approaches and means of solving urgent scientific problems; the basis of system analysis; to assess the level of innovation in technical solutions and analyze the effect of their practical application using computer modeling tools; to apply modern computer and information technologies in solving scientific problems; to use in the professional activity several algorithmic high-level programming languages.
Students will acquire knowledge of the methodology of conducting experiments and research work, taking into account the choice of optimal techniques and equipment for research, mathematical, simulation and information modeling methods for solving scientific and applied problems.

Contents

Main topics of the discipline:

  • Physical basis of molecular modeling
  • Mechanics of macromolecules
  • Dynamics of macromolecules
  • Computer methods of molecular dynamics.
  • Software of the molecular dynamics method.
  • Examples of application of methods of molecular dynamics.

Format

Lectures and lab sessions.

UvA

Assessment

Examination.