Computational Methods

Computational methods for NMR structure determination (LV3391)

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

Wintersemester 2020/2021, 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:
to be announced
winter term
2020/21

Basics, standard structure calculations (BNMRZ)

tba (Seminar room)
14h00 General introduction to molecular modeling
15h00 Force fields
16h00 Electrostatics, solvent, long range interactions

tba (Seminar room)
09h30 Simulation techniques
10h30 NMR structure calculation 1: NMR data representations
11h30 Metric matrix distance geometry

14h00 Introduction to CNS
15h00 CNS practical session (Computer room 1st floor)

tba (Seminar room)
09h30 NMR structure calculation 2: simulated annealing
10h30 Automated NOE assignment and structure calculation
11h30 Introduction to ARIA (Computer room 1st floor)
Spring 2021

Advanced topics

  • symmetrical structures
  • dynamics / structural heterogeneity
  • Bayesian structure calculation