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
wget https://spin.niddk.nih.gov/bax/software/talos_nmrPipe.tZ
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.
PRACTICAL SESSION IV: Molecular interactions and docking.
PRACTICAL SESSION V: Beyond the static view of proteins.
sander -O -i min.in -c TOP.crd -p TOP.top -o TOP.min.out -r TOP.min.rst -ref TOP.crd
cpptraj -p TOP.top
trajin TOP.min.rst
trajout TOP.min.pdb.gz dumpq
go
quit
CAMDgraz 