Extension of coarse-grained UNRES force field to treat carbon nanotubes.

ABSTRACT: Carbon nanotubes (CNTs) have recently received considerable attention because of their possible applications in various branches of nanotechnology. For their cogent application, knowledge of their interactions with biological macromolecules, especially proteins, is essential and computer simulations are very useful for such studies. Classical all-atom force fields limit simulation time scale and size of the systems significantly. Therefore, in this work, we implemented CNTs into the coarse-grained UNited RESidue (UNRES) force field. A CNT is represented as a rigid infinite-length cylinder which interacts with a protein through the Kihara potential. Energy conservation in microcanonical coarse-grained molecular dynamics simulations and temperature conservation in canonical simulations with

SUBMITTER: Sieradzan AK 

PROVIDER: S-EPMC5920012 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature