Macromolecule structure determination using NMR data and molecular simulation techniques.
NMR graf utilizes molecular mechanics and molecular dynamics simulation techniques, in conjunction with NOE and J-coupling data from NMR experiments, to quickly derive and analyze candidate structures of macromolecules. Test cases produce results within the experimental error bars of structures derived using x-ray crystallography.
Olafson
B D
BD
BioDesign, Inc., Pasadena, California.
Marusin
J R
JR
Ary
M L
ML
D003198:Computer Simulation; D046911:Macromolecular Substances; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015394:Molecular Structure; D010940:Plant Proteins / Q000737:chemistry; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D012984:Software; D014961:X-Ray Diffraction
D046911:Macromolecular Substances; D010940:Plant Proteins; D011506:Proteins; C024934:crambin protein, Crambe abyssinica