NMR Software

MestreNova – small molecule NMR spectral analysis
NMRPipe – spectral processing and conversion to other formats
CARA – assignment and analysis of protein spectra
UNIO – automated NMR structure determination
Cyana – automated NOESY assignment and protein structure calculation
CNS – protein structure refinement (energy minimization)

Molecular Modeling Software

Schrödinger suite of programs
Amber – molecular mechanics force field
NAMD – package of systems for molecular dynamics
GAMESS – program for quantum chemistry calculations
MOPAC – semi-empirical program for quantum chemistry calculations
MOLMOL – structure analysis and visualization
PyMOL – structure analysis and visualization

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