KE803: Molecular Modelling (5 ECTS)

STADS: 10002701

Level
Master's level course

Teaching period
The course is offered in the autumn semester.
1st quarter.

Teacher responsible
Email: kongsted@ifk.sdu.dk

Additional teachers
jmo@ifk.sdu.dk

Timetable
Show entire timetable
Show personal time table for this course.

Prerequisites:
None

Academic preconditions:
Bachelor’s degree in Chemistry, Nanobioscience, Pharmaceutical Chemistry, Pharmaceutical Sciences or Chemical Engineering.

Additional prerequisites: KE503 Symmetry and KE524 Quantum Chemistry are assumed known, alternatively KE818 Supplementary Course in Quantum Chemistry and Symmetry can be attended simultaneously at the latest.

Course introduction
The purpose of this course is to provide a student with an overview of modern methods within the field of computational chemistry. There will be particular focus on applications within organic chemistry.

Expected learning outcome
A student who participates in this course should be able to

• identify and describe the modern methods of computational chemsitry as described in the subject list;
• assess the strengths and weaknesses of these methods in the context of solving problems within organic chemistry;
• choose relevant methods for the study of a given problem;
• carry out computations with the methods chosen for the study of a problem and interpret and assess the reliabilty of the computations.

Subject overview
Force field methods, electron structure methods, including ab-initio, DFT and semi-empirical models, molecular dynamics. The focus will mainly be on the application of these methods to solve practical problems. The use of the methods will be demonstrated with computer exercises applying various software.

Literature

• Frank Jensen: Introduction to Computational Chemistry, 2nd ed., Wiley.

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:
Project report, passed/not passed, internal marking by lecturer. The projects may be completed in groups consisting of max. 2 participants. Individual marking.

Reexamination after 2nd quarter.

Expected working hours
The teaching method is based on three phase model.

Lectures, 24.
Lab exercises, 27.
The exercises are on computers.

In the lectures the teacher will go through the new material for the day and the participants will by turns go through the results from the previous exercises as well as central themes related to the background of the exercises. At the computer exercises the participants may work together in groups consisting of maximum two participants. The final exam project may also be worked out in groups of maximum 2 participants.
Educational activities

Language
This course is taught in English, if international students participate. Otherwise the course is taught in Danish.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.