Computational approaches to detect allosteric pathways in transmembrane molecular machines.

ABSTRACT: Many of the functions of transmembrane proteins involved in signal processing and transduction across the cell membrane are determined by allosteric couplings that propagate the functional effects well beyond the original site of activation. Data gathered from breakthroughs in biochemistry, crystallography, and single molecule fluorescence have established a rich basis of information for the study of molecular mechanisms in the allosteric couplings of such transmembrane proteins. The mechanistic details of these couplings, many of which have therapeutic implications, however, have only become accessible in synergy with molecular modeling and simulations. Here, we review some recent computational approaches that analyze allosteric coupling networks (ACNs) in transmembrane proteins, and in p

SUBMITTER: Stolzenberg S 

PROVIDER: S-EPMC4877268 | biostudies-literature | 2016 Jul

REPOSITORIES: biostudies-literature