COMPARISON OF THE C-13 RELAXATION-TIMES AND PROTON SCALAR COUPLINGS OF BPTI WITH VALUES PREDICTED BY MOLECULAR-DYNAMICS

The experimental carbon-13 relaxation times of BPTI have been compared with the values predicted by molecular-dynamics simulations. Since th e carbon-13 T-1 values are sensitive monitors of the rates and amplitu des of the internal motions of the protein, this comparison was made t o test the extent to which molecular dynamics provides an accurate dep iction of the internal motions of proteins. The experimental and predi cted amide-alpha scalar couplings were also compared, since this coupl ing is dependent on the conformation of the protein. These comparisons have shown that the molecular-dynamics simulation predicts results th at are in good overall agreement with the experimental data. (C) 1994 Academic Press, Inc.