KE803: Molecular Modelling (5 ECTS)

STADS: 10002701

Level
Master's level course

Teaching period
The course is offered in the spring semester.
3rd quarter.

Teacher responsible

Email: kongsted@ifk.sdu.dk

Additional teachers

mgrage@ifk.sdu.dk

Timetable

Group	Type	Day	Time	Classroom	Weeks
Common	I	Monday	09-11	U24	12
Common	I	Wednesday	10-12	U10	06-07,09-12
Common	I	Thursday	14-16	U26a	06-07,10-12
Common	I	Thursday	14-16	U24	09
S1	TL	Monday	09-12	U26b	06-07,09-11
S1	TL	Friday	14-17	U26b	09-11
S2	TL	Monday	14-17	U26b	06-07,09-11
S2	TL	Wednesday	14-17	U26b	09-11

Show entire timetable
Show personal time table for this course.

Revison of timetable:
: S3 nedlagt!

Comment:
Ansvarlig underviser: Jacob Kongsted

Prerequisites:
None

Academic preconditions:
Bachelor degree in Chemistry, Nanobioscience, Pharmaceutical Chemistry or Pharmaceutical Science.

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

Oplyses senere.

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.
Reexamination after 4th quarter.

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

Forelæsninger, antal timer 26.
Laboratorieøvelser, antal timer 24.
Øvelser er computerbaserede, ikke laboratoriebaserede.
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.