SOLUTION CONFORMATION OF THE IMMUNOMODULATOR MURAMYL DIPEPTIDE - RESTRAINED MOLECULAR-DYNAMICS BASED ON NUCLEAR-MAGNETIC-RESONANCE DATA AND SEMIEMPIRICAL MO STUDY

作者：HARB V^*; M**RI J; KIDRIC J; HADZI D

来源：Croatica Chemica Acta, 1991, 64(3): 551-559.

Conformational analysis of N-acetyl-muramyl-L-alanyl-isoglutamine (MAG) was preformed by molecular dynamics. Initial geometries were gene-rated by random setting of dihedral angles. In order to narrow the vast conformational space of MAG, experimental NOE connectivities and connectivities based on hydrogen bonds 1 were included in the potential energy function. The energy differences between seven structures with the lowest total energy are surprisingly small. The rank order of energy minimized structures yielded by the semiempirical MO method AMI is not the same as predicted by molecular mechanics, but the differences in energies are very small. The S-shaped conformation suggested by NMR analysis 1 seems to be possible according to the energy criterion.

• 出版日期1991-12-31