FBB3570 Multiscale Modelling in Chemistry and Biology 10.0 credits

Flerskalig modellering i kemi och biologi

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Course information

Content and learning outcomes

Course contents *

  1. Introduction to multiscale modelling
  2. Review of electronic structure calculation methods
  3. Modelling of interatomic interactions
  4. Methods for atomistic scale simulations
  5. Meso-scale simulation methods
  6. Computer exercises
  7. Projects

Intended learning outcomes *

This course aims at providing students with fundamental concepts, principles, and methods in multiscale modelling. You will learn how to use multiscale modelling methods to study large molecular systems.

For whom: PhD students

Course Disposition

  • Lectures: 8 weeks a 4 hrs/week = 32 hrs  2-• • Projects: 3 weeks a* 4 hrs/week = 8-12 hrs

• Project presentations and discussions

• 4 computer exercises

• 2 small projects

• 1 big project

Literature and preparations

Specific prerequisites *

PhD students who have the fundamental knowledge of molecular modeling, in particular quantum chemistry.

Recommended prerequisites

No information inserted

Equipment

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Literature

Andrew R. Leach,“Molecular Modeling, Principles and Applications”, 2nd edition
(ISBN-13: 978-0582382107)

Lecture notes and handouts will be distributed after each lecture.

Examination and completion

Grading scale *

P, F

Examination *

    Based on recommendation from KTH’s coordinator for disabilities, the examiner will decide how to adapt an examination for students with documented disability.

    The examiner may apply another examination format when re-examining individual students.

    Other requirements for final grade *

    Attendance on at least 80% of the lectures, finish all the exercises and projects and present the results.

    Opportunity to complete the requirements via supplementary examination

    No information inserted

    Opportunity to raise an approved grade via renewed examination

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    Examiner

    Yaoquan Tu

    Further information

    Course web

    Further information about the course can be found on the Course web at the link below. Information on the Course web will later be moved to this site.

    Course web FBB3570

    Offered by

    CBH/Theoretical Chemistry and Biology

    Main field of study *

    No information inserted

    Education cycle *

    Third cycle

    Add-on studies

    No information inserted

    Contact

    Yaoquan Tu, e-mail: yaoquan@kth.se, tel: +46 8 790 9645

    Ethical approach *

    • All members of a group are responsible for the group's work.
    • In any assessment, every student shall honestly disclose any help received and sources used.
    • In an oral assessment, every student shall be able to present and answer questions about the entire assignment and solution.

    Supplementary information

    How to apply and last day of application:

    Contact the examinator

    Number of students:

    Max 20

    Postgraduate course

    Postgraduate courses at CBH/Theoretical Chemistry and Biology