Conformational sampling and structure prediction of multiple interacting loops in soluble and beta-barrel membrane proteins using multi-loop distance-guided chain-growth Monte Carlo method

摘要

Motivation: Loops in proteins are often involved in biochemical functions. Their irregularity and flexibility make experimental structure determination and computational modeling challenging. Most current loop modeling methods focus on modeling single loops. In protein structure prediction, multiple loops often need to be modeled simultaneously. As interactions among loops in spatial proximity can be rather complex, sampling the conformations of multiple interacting loops is a challenging task.