Computational Methods

Computational methods for NMR structure determination (LV3391)

Lecturer: Prof. Michael Nilges (Institut Pasteur, Paris)

Wintersemester 2019/2020 

1 SWS Vorlesung / 1 SWS Übung

Topics

  • NMR structure calculation, historical perspective
  • Force fields in the context of structure determination
  • Distance geometry
  • Introduction to minimization & molecular dynamics
  • Structure calculation with noisy and ambiguous data

 

Date Topics
30.09. - 02.10.2019 Basics, standard structure calculations
Spring 2020
Advanced topics (symmetrical structures, dynamics / structural heterogeneity, Bayesian structure calculation