Long time dynamics of Met-enkephalin: Tests of mode-coupling theory and implicit solvent models

摘要: We test a theory for the long time conformational dynamics of penta-peptide Met-enkephalin by comparison with explicit solvent molecular and implicit Langevin simulations described earlier. Using requisite equilibrium averages computed from these friction coefficients evaluated shorter obtained Pastor–Karplus scheme, generalized Rouse mode-coupling (MCT) generate variety time-correlation functions that probe both local global dynamics. The between different levels MCT calculations demonstrates smallest eigenvalues (corresponding to relaxation rates slowest modes) are insensitive choice high frequency coupled modes. Compared direct simulations, correlation involving motion certain rigid groups, such as end-to-end, interphenyl vector or vectors bonded backbone atoms, often exhibit too ...