The solution-structure of oligodeoxyribonucleotide d(GGTATACC)~2 was determined by conventional high-temperature and low-temperature distance restrained Molecular Dynamic (rMD) method. One hundred and eighty six NOE constraints from NOESY NMR spectra of 100ms mixing time and 20 hydrogen bond constraints as well as 32 dihedral angle constraints were added to the initial structure of standard B-type DNA. Six superimposed structures with low energy of -302±5kJ/mol were obtained. The root mean square deviations (rmsd) between different structures were all less than 0.06nm and the average rmsd was 0.043nm. The calculated result was illustrated to be reliable also by the back-calculated NOESY which was in good agreement with that from experiment.

Key words: CONSTRAINTS, THREE DIMENSIONAL STRUCTURE, NUCLEAR MAGNETIC RESONANCE, HYDROGEN BONDS, SPATIAL STRUCTURE, CONFORMATION, LOW POLYMER, NUCLEOTIDES, MOLECULAR DYNAMICS