Infopaket

Computer physics of biomolecules

ОК 4

Обов’язкова дисципліна для ОП

Second

2021/2022

2 Semester

6

06. Choose effective mathematical methods and information technologies and apply them to research and / or innovation in physics and / or astronomy. 11. Apply theories, principles and methods of physics and / or astronomy to solve complex interdisciplinary scientific and applied problems. 13. Create physical, mathematical and computer models of natural objects and phenomena, check their adequacy, study them to obtain new conclusions and deepen understanding of nature, and analyze limitations. 19. Know and be able to apply numerical and analytical methods for appropriate calculations in the field of medical physics..

Full-time form

• Know the basic principles and mathematical apparatus of quantum mechanics, elements of many particles quantum mechanics, and statistical physics. Remember the Schrödinger equation and its application to describe the hydrogen atom. The momentum operator and its eigenvalues. • Be able to apply knowledge of quantum mechanics, mathematical analysis, differential equations, linear algebra to perform mathematical transformations and solve differential equations. • Have basic skills in mathematical transformations, finding derivatives and integrals, actions with vectors and matrices.

The discipline "Computer Physics of Biomolecules" is a mandatory component of the educational program "Medical Physics". The course covers: general issues of solving molecular problems, Hartree-Fock method, method of linear combination of atomic orbitals, methods of quantum chemistry that take into account electron correlation, modeling of molecules in excited states and solutions. The course involves a list of tasks to study the physical and chemical properties of molecules, including biomolecules, in the Gaussian software package using the graphical interface GaussView.

1. Vakarchuk I. O. Quantum mechanics: textbook / I. O. Vakarchuk. - 4th ed., add. – Lviv: LNU named after Ivan Franko, 2012. – 872 p. 2. Hutter J. Lecture Notes in Computational Chemistry: Electronic Structure Theory / J. Hutter. – University of Zurich, 2005. – 152 p. 3. Foresman J.B. Exploring Chemistry With Electronic Structure Methods: A Guide to Using Gaussian, 3rd ed. / J.B. Foresman, A. Frisch - Wallingford: Gaussian Inc., 2015. - 531 p. 4. Jensen F. Introduction to computational chemistry/ F. Jensen. – Wiley. - 2007. - 599 c. 8. GaussView Help 5.Liwo A. Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes: From Bioinformatics to Molecular Quantum Mechanics, 2019. – 849 p. 6.Jensen F. Introduction to computational chemistry/ F. Jensen. – Wiley. – 2007. – 599 c.

Lectures, independent study of students

Semester grade: Fulfillment of individual independent assignments. At the lecture, students receive individual assignments that they must independently complete in the Gaussian software package using the GaussView graphical interface and turn in these assignments. There are 12 assignments in total, each of 5 points. Final grade in the form of an exam: The exam is held in written and oral form. Each exam ticket contains two theoretical questions that need to be answered in writing and then explained orally. A student can get up to 40 points on the exam. The conditions for admission to the final exam are to score at least 30 points for the semester assessments.

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