Assembly and Analysis of Cell-Scale Membrane Envelopes.

ABSTRACT: The march toward exascale computing will enable routine molecular simulation of larger and more complex systems, for example, simulation of entire viral particles, on the scale of approximately billions of atoms─a simulation size commensurate with a small bacterial cell. Anticipating the future hardware capabilities that will enable this type of research and paralleling advances in experimental structural biology, efforts are currently underway to develop software tools, procedures, and workflows for constructing cell-scale structures. Herein, we describe our efforts in developing and implementing an efficient and robust workflow for construction of cell-scale membrane envelopes and embedding membrane proteins into them. A new approach for construction of massive membrane structures that a

SUBMITTER: Vermaas JV 

PROVIDER: S-EPMC8903035 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature