Exploring peptide/MHC detachment processes using hierarchical natural move Monte Carlo.

ABSTRACT:

Motivation

The binding between a peptide and a major histocompatibility complex (MHC) is one of the most important processes for the induction of an adaptive immune response. Many algorithms have been developed to predict peptide/MHC (pMHC) binding. However, no approach has yet been able to give structural insight into how peptides detach from the MHC.

Results

In this study, we used a combination of coarse graining, hierarchical natural move Monte Carlo and stochastic conformational optimization to explore the detachment processes of 32 different peptides from HLA-A*02:01. We performed 100 independent repeats of each stochastic simulation and found that the presence of experimentally known anchor amino acids affects the detachment trajectories of our peptides. Comparison wit

SUBMITTER: Knapp B 

PROVIDER: S-EPMC4708099 | biostudies-literature | 2016 Jan

REPOSITORIES: biostudies-literature