论文信息 - Problems in simulating macromolecular movements.

Problems in simulating macromolecular movements.

Insufficient sampling of conformational sub-states by current molecular dynamics simulations accounts for deficiencies in representations of the fluctuating interatomic separations in macromolecules.

D L Caspar | D. Caspar | Donald L. D. Caspar

[1] K C Holmes,et al. Normal modes as refinement parameters for the F-actin model. , 1995, Biophysical journal.

[2] H. Berendsen,et al. Essential dynamics of proteins , 1993, Proteins.

[3] B M Pettitt,et al. A sampling problem in molecular dynamics simulations of macromolecules. , 1995, Proceedings of the National Academy of Sciences of the United States of America.

[4] J B Clarage,et al. Analysis of diffuse scattering from yeast initiator tRNA crystals. , 1994, Acta crystallographica. Section D, Biological crystallography.

[5] Wolfgang Doster,et al. Dynamical transition of myoglobin revealed by inelastic neutron scattering , 1989, Nature.

[6] I. Kuntz,et al. Protein-ligand dynamics. A 96 picosecond simulation of a myoglobin-xenon complex. , 1988, Journal of molecular biology.

[7] K C Holmes,et al. Refinement of the F-actin model against X-ray fiber diffraction data by the use of a directed mutation algorithm. , 1993, Journal of molecular biology.

[8] Jeremy C. Smith,et al. Correlated intramolecular motions and diffuse x–ray scattering in lysozyme , 1994, Nature Structural Biology.

[9] D. Ohlendorf,et al. Acuracy of refined protein structures. II. Comparison of four independently refined models of human interleukin 1beta. , 1994, Acta crystallographica. Section D, Biological crystallography.

[10] R M Sweet,et al. Correlations of atomic movements in lysozyme crystals , 1992, Proteins.