Materials for the practical sessions

PRACTICAL SESSION I: Determination of biological structures.

PRACTICAL SESSION II: NMR-based methods for drug design.

Automated structure calculation of protein-ligand complex with CYANA

Data: NMR spectra

Data: Cyana exercise

cd /software


tar -xvf talos_nmrPipe.tZ

(in .bashrc)

alias talosn=/software/talosn/talosn

export TALOSN_DIR=/software/talosn/talosn

PRACTICAL SESSION III: Chemical structure and reactivity.

Files Day 3 (.zip)

PRACTICAL SESSION IV: Molecular interactions and docking.

Lecture: slides

Practical exercises

PRACTICAL SESSION V: Beyond the static view of proteins.

sander -O -i -c TOP.crd -p -o TOP.min.out -r TOP.min.rst -ref TOP.crd

cpptraj -p

trajin TOP.min.rst
trajout TOP.min.pdb.gz dumpq