Application of Coarse-Grained (CG) Models to Explore Conformational Pathway of Large-Scale Protein Machines.

ABSTRACT: Protein machines are clusters of protein assemblies that function in order to control the transfer of matter and energy in cells. For a specific protein machine, its working mechanisms are not only determined by the static crystal structures, but also related to the conformational transition dynamics and the corresponding energy profiles. With the rapid development of crystallographic techniques, the spatial scale of resolved structures is reaching up to thousands of residues, and the concomitant conformational changes become more and more complicated, posing a great challenge for computational biology research. Previously, a coarse-grained (CG) model aiming at conformational free energy evaluation was developed and showed excellent ability to reproduce the energy profiles by accurate elec

SUBMITTER: Shi D 

PROVIDER: S-EPMC9140642 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature